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NCID-ZINC05492952

 MMsINC code: MMs02466393
Type: Neutral
Formula: C27H29NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc
3)c2OC)C(=O)C
InChI:   InChI=1/C27H29NO10/c1-10-22(31)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)25(34)20-21(26(13)36-3)23(32)12-5-4-6-15(30)18(12)24(20)33/h4-6,10,14,16-17,22,30-31,34-35H,7-9,28H2,1-3H3/t10-,14+,16+,17-,22-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.526 g/mol  logS: -4.0395  SlogP: 1.12437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748272  Sterimol/B1: 2.31734  Sterimol/B2: 5.50749  Sterimol/B3: 6.00071
  Sterimol/B4: 8.41533  Sterimol/L: 17.4949 
 
 Surface and Volume Properties
  Accessible surface: 744.278  Positive charged surface: 514.455  Negative charged surface: 229.823  Volume: 461
  Hydrophobic surface: 448.641  Hydrophilic surface: 295.637
 
 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


MMs02466394
NCID-ZINC05492952