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PUBCHEM-ZINC05382450

 MMsINC code: MMs03252982
Type: Neutral
Formula: C8H13NO2
SMILES:   O1CCN(CC1)C(=O)C1CC1
InChI:   InChI=1/C8H13NO2/c10-8(7-1-2-7)9-3-5-11-6-4-9/h7H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.25746  SlogP: 0.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145747  Sterimol/B1: 3.08777  Sterimol/B2: 3.30074  Sterimol/B3: 3.47621
  Sterimol/B4: 4.47982  Sterimol/L: 10.7076 
 
 Surface and Volume Properties
  Accessible surface: 349.351  Positive charged surface: 272.483  Negative charged surface: 76.8677  Volume: 156.5
  Hydrophobic surface: 268.323  Hydrophilic surface: 81.028
 
 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.