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NCID-ZINC04804385

 MMsINC code: MMs02408627
Type: Neutral
Formula: C9H17NO2
SMILES:   O(CC)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C9H17NO2/c1-3-12-9(11)10-6-4-8(2)5-7-10/h8H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.23244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.33052  SlogP: 1.8748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800959  Sterimol/B1: 2.86217  Sterimol/B2: 2.91062  Sterimol/B3: 3.67375
  Sterimol/B4: 4.8684  Sterimol/L: 13.1641 
 
 Surface and Volume Properties
  Accessible surface: 395.474  Positive charged surface: 317.66  Negative charged surface: 77.8141  Volume: 183
  Hydrophobic surface: 317.484  Hydrophilic surface: 77.99
 
 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.