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PUBCHEM-ZINC05157464

 MMsINC code: MMs03213921
Type: Neutral
Formula: C9H10O
SMILES:   O=C1C2CC(C1)C(=C)C2=C
InChI:   InChI=1/C9H10O/c1-5-6(2)8-3-7(5)4-9(8)10/h7-8H,1-4H2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.178 g/mol  logS: -1.45476  SlogP: 1.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370876  Sterimol/B1: 2.54607  Sterimol/B2: 3.42297  Sterimol/B3: 3.81351
  Sterimol/B4: 5.6463  Sterimol/L: 8.34536 
 
 Surface and Volume Properties
  Accessible surface: 320.382  Positive charged surface: 185.281  Negative charged surface: 135.101  Volume: 141.875
  Hydrophobic surface: 202.727  Hydrophilic surface: 117.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.