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NCID-ZINC05369131

 MMsINC code: MMs02455306
Type: Neutral
Formula: C7H10O2
SMILES:   OC1CCCC(=O)C=C1
InChI:   InChI=1/C7H10O2/c8-6-2-1-3-7(9)5-4-6/h4-6,8H,1-3H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.65947  SlogP: 0.6565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.435656  Sterimol/B1: 3.17039  Sterimol/B2: 3.20251  Sterimol/B3: 3.23025
  Sterimol/B4: 4.59786  Sterimol/L: 7.90691 
 
 Surface and Volume Properties
  Accessible surface: 291.733  Positive charged surface: 199.519  Negative charged surface: 92.214  Volume: 126
  Hydrophobic surface: 202.691  Hydrophilic surface: 89.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.