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NCID-ZINC01706743

 MMsINC code: MMs02335176
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)=15.0367 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: 0.141079  Sterimol/B1: 2.40156  Sterimol/B2: 2.79022  Sterimol/B3: 3.09257
  Sterimol/B4: 6.52384  Sterimol/L: 10.8926 
 
 Surface and Volume Properties
  Accessible surface: 368.4  Positive charged surface: 278.602  Negative charged surface: 89.798  Volume: 178.5
  Hydrophobic surface: 226.786  Hydrophilic surface: 141.614
 
 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.