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ASINEX-ZINC06678069

 MMsINC code: MMs00442449
Type: Neutral
Formula: C8H10O2
SMILES:   o1c(ccc1C=O)CCC
InChI:   InChI=1/C8H10O2/c1-2-3-7-4-5-8(6-9)10-7/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -2.17294  SlogP: 2.04457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0657384  Sterimol/B1: 2.51903  Sterimol/B2: 3.1144  Sterimol/B3: 3.64879
  Sterimol/B4: 4.17449  Sterimol/L: 11.4897 
 
 Surface and Volume Properties
  Accessible surface: 343.045  Positive charged surface: 226.682  Negative charged surface: 116.363  Volume: 142.125
  Hydrophobic surface: 241.702  Hydrophilic surface: 101.343
 
 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: no related molecules available.