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NCID-ZINC05085602

 MMsINC code: MMs02438945
Type: Neutral
Formula: C28H32N2O10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)/C(=N/OC)/C
InChI:   InChI=1/C28H32N2O10/c1-11-23(31)15(29)8-18(39-11)40-17-10-28(36,12(2)30-38-4)9-14-20(17)27(35)22-21(25(14)33)24(32)13-6-5-7-16(37-3)19(13)26(22)34/h5-7,11,15,17-18,23,31,33,35-36H,8-10,29H2,1-4H3/b30-12-/t11-,15+,17+,18-,23+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.568 g/mol  logS: -4.26705  SlogP: 1.55767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964619  Sterimol/B1: 3.69161  Sterimol/B2: 4.65204  Sterimol/B3: 5.33226
  Sterimol/B4: 9.20981  Sterimol/L: 17.4833 
 
 Surface and Volume Properties
  Accessible surface: 816.328  Positive charged surface: 617.364  Negative charged surface: 198.964  Volume: 492.125
  Hydrophobic surface: 551.261  Hydrophilic surface: 265.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 11  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


MMs02438946
NCID-ZINC05085602