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IBS-ZINC04871515

 MMsINC code: MMs01904127
Type: Neutral
Formula: C15H12O3
SMILES:   o1cccc1\C=C/1\CC\C(=C\c2occc2)\C\1=O
InChI:   InChI=1/C15H12O3/c16-15-11(9-13-3-1-7-17-13)5-6-12(15)10-14-4-2-8-18-14/h1-4,7-10H,5-6H2/b11-9-,12-10+

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Potential Energy
Epot(MMFF94)=47.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.258 g/mol  logS: -3.90433  SlogP: 3.7025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195754  Sterimol/B1: 2.43731  Sterimol/B2: 2.88903  Sterimol/B3: 3.08025
  Sterimol/B4: 5.54695  Sterimol/L: 15.4274 
 
 Surface and Volume Properties
  Accessible surface: 467.636  Positive charged surface: 254.441  Negative charged surface: 213.194  Volume: 231.25
  Hydrophobic surface: 437.817  Hydrophilic surface: 29.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.