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NCID-ZINC01706741

 MMsINC code: MMs02335174
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CC1CCNCC1CC
InChI:   InChI=1/C9H17NO2/c1-2-7-6-10-4-3-8(7)5-9(11)12/h7-8,10H,2-6H2,1H3,(H,11,12)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.0463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.58094  SlogP: 1.0968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174731  Sterimol/B1: 2.16316  Sterimol/B2: 2.74636  Sterimol/B3: 3.6154
  Sterimol/B4: 6.27546  Sterimol/L: 11.0068 
 
 Surface and Volume Properties
  Accessible surface: 365.401  Positive charged surface: 282.593  Negative charged surface: 82.8083  Volume: 176.25
  Hydrophobic surface: 225.218  Hydrophilic surface: 140.183
 
 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.