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NCID-ZINC01665151

 MMsINC code: MMs02301314
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)C1(N)CCCC1CC
InChI:   InChI=1/C8H15NO2/c1-2-6-4-3-5-8(6,9)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)/t6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.95065  SlogP: 0.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303911  Sterimol/B1: 3.34378  Sterimol/B2: 3.75635  Sterimol/B3: 4.21902
  Sterimol/B4: 4.91823  Sterimol/L: 9.47491 
 
 Surface and Volume Properties
  Accessible surface: 343.963  Positive charged surface: 250.325  Negative charged surface: 93.6384  Volume: 161.125
  Hydrophobic surface: 201.91  Hydrophilic surface: 142.053
 
 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.