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NCID-ZINC01706744

 MMsINC code: MMs02335177
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-/m1/s1

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Potential Energy
Epot(MMFF94)=21.5452 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: 0.208075  Sterimol/B1: 2.93833  Sterimol/B2: 3.06055  Sterimol/B3: 3.42228
  Sterimol/B4: 5.27409  Sterimol/L: 10.688 
 
 Surface and Volume Properties
  Accessible surface: 363.214  Positive charged surface: 273.001  Negative charged surface: 90.2134  Volume: 177.375
  Hydrophobic surface: 221.479  Hydrophilic surface: 141.735
 
 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.