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NCID-ZINC05083196

 MMsINC code: MMs02438274
Type: Ionized
Formula: C11H24NO2+
SMILES:   OC(CC1[NH2+]C(CCC1)CC(O)C)C
InChI:   InChI=1/C11H23NO2/c1-8(13)6-10-4-3-5-11(12-10)7-9(2)14/h8-14H,3-7H2,1-2H3/p+1/t8-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=2.23252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.318 g/mol  logS: -0.74012  SlogP: 0.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140645  Sterimol/B1: 2.57202  Sterimol/B2: 2.59298  Sterimol/B3: 3.44871
  Sterimol/B4: 7.71428  Sterimol/L: 11.7551 
 
 Surface and Volume Properties
  Accessible surface: 433.074  Positive charged surface: 355.35  Negative charged surface: 77.7241  Volume: 223.125
  Hydrophobic surface: 323.766  Hydrophilic surface: 109.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02438273
NCID-ZINC05083196