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CHEMBRIDGE-ZINC03997709

 MMsINC code: MMs00758192
Type: Neutral
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)=72.4563 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: 2.30544e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.10406  Sterimol/B3: 3.18181
  Sterimol/B4: 7.60235  Sterimol/L: 19.4453 
 
 Surface and Volume Properties
  Accessible surface: 599.942  Positive charged surface: 268.518  Negative charged surface: 331.423  Volume: 307.625
  Hydrophobic surface: 516.154  Hydrophilic surface: 83.788
 
 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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Ions/Tautomers related molecules


MMs00758193
CHEMBRIDGE-ZINC03997709