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PUBCHEM-ZINC05134671

 MMsINC code: MMs03209664
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-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3253 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: 0.251774  Sterimol/B1: 2.8422  Sterimol/B2: 2.93351  Sterimol/B3: 3.58442
  Sterimol/B4: 5.22884  Sterimol/L: 9.83192 
 
 Surface and Volume Properties
  Accessible surface: 360.534  Positive charged surface: 285.644  Negative charged surface: 74.8901  Volume: 181.625
  Hydrophobic surface: 268.338  Hydrophilic surface: 92.196
 
 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.