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PUBCHEM-ZINC04177061

 MMsINC code: MMs03096322
Type: Neutral
Formula: C25H16O7
SMILES:   O1c2c(cccc2)C(O)=C(C(C=2C(Oc3c(cccc3)C=2O)=O)c2cc(O)ccc2)C1=
O
InChI:   InChI=1/C25H16O7/c26-14-7-5-6-13(12-14)19(20-22(27)15-8-1-3-10-17(15)31-24(20)29)21-23(28)16-9-2-4-11-18(16)32-25(21)30/h1-12,19,26-28H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=258.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.396 g/mol  logS: -6.66078  SlogP: 4.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242234  Sterimol/B1: 2.46467  Sterimol/B2: 3.08643  Sterimol/B3: 6.64366
  Sterimol/B4: 9.22593  Sterimol/L: 14.7864 
 
 Surface and Volume Properties
  Accessible surface: 626.56  Positive charged surface: 332.991  Negative charged surface: 293.569  Volume: 368.625
  Hydrophobic surface: 459.223  Hydrophilic surface: 167.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.