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PUBCHEM-ZINC05376542

 MMsINC code: MMs03250497
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CCC1CC(N)CCC1
InChI:   InChI=1/C9H17NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h7-8H,1-6,10H2,(H,11,12)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.45687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.70713  SlogP: 1.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821752  Sterimol/B1: 2.42284  Sterimol/B2: 2.96159  Sterimol/B3: 3.00623
  Sterimol/B4: 5.30905  Sterimol/L: 12.7988 
 
 Surface and Volume Properties
  Accessible surface: 377.378  Positive charged surface: 285.241  Negative charged surface: 92.1374  Volume: 177.125
  Hydrophobic surface: 218.524  Hydrophilic surface: 158.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.