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SPECS-ZINC04087661

 MMsINC code: MMs03936657
Type: Neutral
Formula: C15H14O2
SMILES:   o1cccc1\C=C\C=C\C=C\C=C\C=C/C=O
InChI:   InChI=1/C15H14O2/c16-13-9-7-5-3-1-2-4-6-8-11-15-12-10-14-17-15/h1-14H/b2-1+,5-3+,6-4+,9-7-,11-8+

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Potential Energy
Epot(MMFF94)=41.8485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.275 g/mol  logS: -5.55236  SlogP: 3.7165  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.51653e-08  Sterimol/B1: 2.09716  Sterimol/B2: 2.09818  Sterimol/B3: 3.63078
  Sterimol/B4: 3.74658  Sterimol/L: 19.549 
 
 Surface and Volume Properties
  Accessible surface: 520.76  Positive charged surface: 250.104  Negative charged surface: 270.656  Volume: 243.75
  Hydrophobic surface: 447.875  Hydrophilic surface: 72.885
 
 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.