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NCID-ZINC05767004

MMsINC code: MMs02497094

Type: Neutral
Formula: C28H29N3O10
SMILES:   O1C(C)C(OC)C(N=[N+]=[N-])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C
1=O)c(OC)ccc3)c2O)C(=O)C
InChI:   InChI=1/C28H29N3O10/c1-11-27(39-4)15(30-31-29)8-18(40-11)41-17-10-28(37,12(2)32)9-14-20(17)26(36)22-21(24(14)34)23(33)13-6-5-7-16(38-3)19(13)25(22)35/h5-7,11,15,17-18,27,34,36-37H,8-10H2,1-4H3/t11-,15+,17+,18-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=194.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.551 g/mol  logS: -4.85944  SlogP: 3.13007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0795541  Sterimol/B1: 2.24715  Sterimol/B2: 6.41843  Sterimol/B3: 7.52051
  Sterimol/B4: 8.96433  Sterimol/L: 17.6074 
 
 Surface and Volume Properties
  Accessible surface: 820.633  Positive charged surface: 540.073  Negative charged surface: 280.56  Volume: 488.125
  Hydrophobic surface: 537.075  Hydrophilic surface: 283.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.