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NCID-ZINC05372665

 MMsINC code: MMs02456503
Type: Ionized
Formula: C7H16NO2+
SMILES:   OC1CC(CC(O)C1[NH3+])C
InChI:   InChI=1/C7H15NO2/c1-4-2-5(9)7(8)6(10)3-4/h4-7,9-10H,2-3,8H2,1H3/p+1/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=27.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: -0.1218  SlogP: -1.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317946  Sterimol/B1: 2.77125  Sterimol/B2: 3.57578  Sterimol/B3: 3.74661
  Sterimol/B4: 4.54341  Sterimol/L: 9.0722 
 
 Surface and Volume Properties
  Accessible surface: 330.328  Positive charged surface: 275.523  Negative charged surface: 54.8042  Volume: 151
  Hydrophobic surface: 175.758  Hydrophilic surface: 154.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02456502
NCID-ZINC05372665