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NCID-ZINC05083194

 MMsINC code: MMs02438272
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)=2.62346 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: 0.166175  Sterimol/B1: 2.44713  Sterimol/B2: 2.55014  Sterimol/B3: 3.96342
  Sterimol/B4: 8.0923  Sterimol/L: 10.8239 
 
 Surface and Volume Properties
  Accessible surface: 423.175  Positive charged surface: 348.208  Negative charged surface: 74.9669  Volume: 222.25
  Hydrophobic surface: 331.143  Hydrophilic surface: 92.032
 
 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:


MMs02438271
NCID-ZINC05083194