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SIAL-ZINC02562222

 MMsINC code: MMs03914529
Type: Neutral
Formula: C12H14O2
SMILES:   OC(=O)\C=C\c1c(cc(cc1C)C)C
InChI:   InChI=1/C12H14O2/c1-8-6-9(2)11(10(3)7-8)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)/b5-4+

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Potential Energy
Epot(MMFF94)=38.4013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -3.28186  SlogP: 2.70966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503915  Sterimol/B1: 2.43965  Sterimol/B2: 2.88571  Sterimol/B3: 4.02798
  Sterimol/B4: 5.38123  Sterimol/L: 13.0471 
 
 Surface and Volume Properties
  Accessible surface: 413.821  Positive charged surface: 242.483  Negative charged surface: 171.338  Volume: 199.375
  Hydrophobic surface: 311.089  Hydrophilic surface: 102.732
 
 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


MMs03914530
SIAL-ZINC02562222