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MICROSOURCE-ZINC03984030

 MMsINC code: MMs02189699
Type: Neutral
Formula: C30H18O10
SMILES:   O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(O)c2-c1cc(ccc1O)C=1Oc2c(C(
=O)C=1)c(O)cc(O)c2
InChI:   InChI=1/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.464 g/mol  logS: -7.96678  SlogP: 4.8196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227851  Sterimol/B1: 4.92112  Sterimol/B2: 4.93735  Sterimol/B3: 6.92064
  Sterimol/B4: 9.80535  Sterimol/L: 16.5307 
 
 Surface and Volume Properties
  Accessible surface: 785.889  Positive charged surface: 443.456  Negative charged surface: 342.16  Volume: 458.125
  Hydrophobic surface: 446.502  Hydrophilic surface: 339.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.