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NCID-ZINC01590432

 MMsINC code: MMs02245389
Type: Neutral
Formula: C31H20O9
SMILES:   O1c2c(C(O)=C(C3=C(C=4C(Oc5c(C=4O)c(ccc5)C)=O)C(=O)c4c(C3=O)c
(O)cc(c4)C)C1=O)c(ccc2)C
InChI:   InChI=1/C31H20O9/c1-12-10-15-21(16(32)11-12)29(36)23(25-28(35)20-14(3)7-5-9-18(20)40-31(25)38)22(26(15)33)24-27(34)19-13(2)6-4-8-17(19)39-30(24)37/h4-11,32,34-35H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=315.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.492 g/mol  logS: -9.45661  SlogP: 4.76966  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16287  Sterimol/B1: 2.69587  Sterimol/B2: 2.73553  Sterimol/B3: 6.49271
  Sterimol/B4: 10.3396  Sterimol/L: 17.0264 
 
 Surface and Volume Properties
  Accessible surface: 743.373  Positive charged surface: 401.637  Negative charged surface: 341.736  Volume: 461.875
  Hydrophobic surface: 546.787  Hydrophilic surface: 196.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.