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PUBCHEM-ZINC05134460

 MMsINC code: MMs03209429
Type: Neutral
Formula: C10H17NO2
SMILES:   OC(=O)C1C2C(NCCC2)CCC1
InChI:   InChI=1/C10H17NO2/c12-10(13)8-3-1-5-9-7(8)4-2-6-11-9/h7-9,11H,1-6H2,(H,12,13)/t7-,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=25.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.251 g/mol  logS: -0.49266  SlogP: 1.2393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215013  Sterimol/B1: 2.16926  Sterimol/B2: 2.6273  Sterimol/B3: 3.72775
  Sterimol/B4: 6.16413  Sterimol/L: 10.8246 
 
 Surface and Volume Properties
  Accessible surface: 359.694  Positive charged surface: 280.02  Negative charged surface: 79.6736  Volume: 180.875
  Hydrophobic surface: 247.958  Hydrophilic surface: 111.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.