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MAYBRIDGE-ZINC00164367

 MMsINC code: MMs02144743
Type: Neutral
Formula: C10H12O2
SMILES:   O=C1C=C(C)C(=O)C=C1C(C)C
InChI:   InChI=1/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.47806  SlogP: 1.6669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125824  Sterimol/B1: 3.52438  Sterimol/B2: 3.62303  Sterimol/B3: 3.62455
  Sterimol/B4: 4.22746  Sterimol/L: 10.9772 
 
 Surface and Volume Properties
  Accessible surface: 362.531  Positive charged surface: 213.887  Negative charged surface: 148.644  Volume: 168.75
  Hydrophobic surface: 253.091  Hydrophilic surface: 109.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.