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PUBCHEM-ZINC05663457

 MMsINC code: MMs03339497
Type: Neutral
Formula: C12H12O2
SMILES:   OC(=O)\C(=C\C=C/c1ccccc1)\C
InChI:   InChI=1/C12H12O2/c1-10(12(13)14)6-5-9-11-7-3-2-4-8-11/h2-9H,1H3,(H,13,14)/b9-5-,10-6-

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Potential Energy
Epot(MMFF94)=77.0076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.226 g/mol  logS: -3.00977  SlogP: 2.7307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527584  Sterimol/B1: 2.16805  Sterimol/B2: 2.23179  Sterimol/B3: 3.54962
  Sterimol/B4: 6.06189  Sterimol/L: 12.8548 
 
 Surface and Volume Properties
  Accessible surface: 402.726  Positive charged surface: 229.785  Negative charged surface: 172.941  Volume: 192
  Hydrophobic surface: 317.351  Hydrophilic surface: 85.375
 
 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


MMs03339498
PUBCHEM-ZINC05663457