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MICROSOURCE-ZINC03197525

 MMsINC code: MMs02188002
Type: Neutral
Formula: C11H12O
SMILES:   O=C1C=C/C(/C=C1C)=C\C(C)=C
InChI:   InChI=1/C11H12O/c1-8(2)6-10-4-5-11(12)9(3)7-10/h4-7H,1H2,2-3H3/b10-6-

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Potential Energy
Epot(MMFF94)=45.7988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.216 g/mol  logS: -3.38171  SlogP: 2.5741  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0954767  Sterimol/B1: 2.11608  Sterimol/B2: 2.93146  Sterimol/B3: 3.68283
  Sterimol/B4: 6.47954  Sterimol/L: 11.448 
 
 Surface and Volume Properties
  Accessible surface: 374.441  Positive charged surface: 216.217  Negative charged surface: 154.748  Volume: 176.625
  Hydrophobic surface: 307.22  Hydrophilic surface: 67.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02188003
MICROSOURCE-ZINC03197525