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PUBCHEM-ZINC06060495

 MMsINC code: MMs03518100
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)=46.1425 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: 0.0478104  Sterimol/B1: 2.48553  Sterimol/B2: 2.66668  Sterimol/B3: 2.82842
  Sterimol/B4: 5.90834  Sterimol/L: 12.2982 
 
 Surface and Volume Properties
  Accessible surface: 380.603  Positive charged surface: 199.959  Negative charged surface: 180.644  Volume: 176.625
  Hydrophobic surface: 283.928  Hydrophilic surface: 96.675
 
 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


MMs03518101
PUBCHEM-ZINC06060495