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PUBCHEM-ZINC06060163

 MMsINC code: MMs03517940
Type: Neutral
Formula: C11H10O2
SMILES:   OC(=O)\C=C/C=C/c1ccccc1
InChI:   InChI=1/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5-

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Potential Energy
Epot(MMFF94)=51.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.199 g/mol  logS: -2.99282  SlogP: 2.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00259658  Sterimol/B1: 2.19882  Sterimol/B2: 2.20295  Sterimol/B3: 3.23268
  Sterimol/B4: 4.82506  Sterimol/L: 12.6452 
 
 Surface and Volume Properties
  Accessible surface: 377.068  Positive charged surface: 197.904  Negative charged surface: 179.164  Volume: 176.125
  Hydrophobic surface: 290.18  Hydrophilic surface: 86.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03517941
PUBCHEM-ZINC06060163