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CHEMBRIDGE-ZINC03997709

 MMsINC code: MMs00758193
Type: Tautomer
Formula: C20H14O4
SMILES:   o1cccc1\C=C/C(=O)c1ccc(cc1)C(=O)\C=C/c1occc1
InChI:   InChI=1/C20H14O4/c21-19(11-9-17-3-1-13-23-17)15-5-7-16(8-6-15)20(22)12-10-18-4-2-14-24-18/h1-14H/b11-9-,12-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.328 g/mol  logS: -6.04528  SlogP: 4.6648  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0129077  Sterimol/B1: 2.60077  Sterimol/B2: 2.89601  Sterimol/B3: 2.94149
  Sterimol/B4: 5.3127  Sterimol/L: 18.8769 
 
 Surface and Volume Properties
  Accessible surface: 572.356  Positive charged surface: 282.58  Negative charged surface: 289.776  Volume: 302.25
  Hydrophobic surface: 526.073  Hydrophilic surface: 46.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00758192
CHEMBRIDGE-ZINC03997709