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PUBCHEM-ZINC05114116

 MMsINC code: MMs03202196
Type: Tautomer
Formula: C10H12O2
SMILES:   OC1=CC(=O)C=C1CC=C(C)C
InChI:   InChI=1/C10H12O2/c1-7(2)3-4-8-5-9(11)6-10(8)12/h3,5-6,12H,4H2,1-2H3

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Potential Energy
Epot(MMFF94)=26.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.43189  SlogP: 2.2937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170775  Sterimol/B1: 2.47688  Sterimol/B2: 3.31705  Sterimol/B3: 4.53923
  Sterimol/B4: 4.60383  Sterimol/L: 11.5347 
 
 Surface and Volume Properties
  Accessible surface: 378.868  Positive charged surface: 231.988  Negative charged surface: 146.88  Volume: 172.625
  Hydrophobic surface: 274.012  Hydrophilic surface: 104.856
 
 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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Parent related molecule:


MMs03202194
PUBCHEM-ZINC05114116