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NCID-ZINC01634262

 MMsINC code: MMs02278326
Type: Neutral
Formula: C9H17NO2
SMILES:   O(C(=O)C1(N)CCCC1)C(C)C
InChI:   InChI=1/C9H17NO2/c1-7(2)12-8(11)9(10)5-3-4-6-9/h7H,3-6,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.30041  SlogP: 1.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117777  Sterimol/B1: 2.35592  Sterimol/B2: 2.81312  Sterimol/B3: 3.92902
  Sterimol/B4: 4.77788  Sterimol/L: 11.6441 
 
 Surface and Volume Properties
  Accessible surface: 396.043  Positive charged surface: 286.492  Negative charged surface: 109.551  Volume: 182
  Hydrophobic surface: 288.185  Hydrophilic surface: 107.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.