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NIH-ZINC02839276

 MMsINC code: MMs02524356
Type: Neutral
Formula: C9H19NO2
SMILES:   OC(=O)CC(N)CCCCCC
InChI:   InChI=1/C9H19NO2/c1-2-3-4-5-6-8(10)7-9(11)12/h8H,2-7,10H2,1H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.4526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -1.74952  SlogP: 1.7588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463015  Sterimol/B1: 2.54754  Sterimol/B2: 3.03433  Sterimol/B3: 3.19008
  Sterimol/B4: 3.44848  Sterimol/L: 15.6224 
 
 Surface and Volume Properties
  Accessible surface: 418.641  Positive charged surface: 316.778  Negative charged surface: 101.863  Volume: 190.125
  Hydrophobic surface: 260.073  Hydrophilic surface: 158.568
 
 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.