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PUBCHEM-ZINC02036584

 MMsINC code: MMs02861357
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)C(N)(CC)C1CCCC1
InChI:   InChI=1/C9H17NO2/c1-2-9(10,8(11)12)7-5-3-4-6-7/h7H,2-6,10H2,1H3,(H,11,12)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -1.46587  SlogP: 1.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268043  Sterimol/B1: 2.36912  Sterimol/B2: 2.75274  Sterimol/B3: 4.36414
  Sterimol/B4: 5.65241  Sterimol/L: 9.22309 
 
 Surface and Volume Properties
  Accessible surface: 358.722  Positive charged surface: 259.99  Negative charged surface: 98.7323  Volume: 178.875
  Hydrophobic surface: 230.904  Hydrophilic surface: 127.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.