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PUBCHEM-ZINC00278498

 MMsINC code: MMs02649429
Type: Ionized
Formula: C13H26NO2+
SMILES:   OC(C[NH+](CC1CCC=CC1)CC(O)C)C
InChI:   InChI=1/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3/p+1/t11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=32.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.356 g/mol  logS: -0.72343  SlogP: -0.0108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186182  Sterimol/B1: 2.08693  Sterimol/B2: 3.52231  Sterimol/B3: 3.60943
  Sterimol/B4: 8.87469  Sterimol/L: 11.5086 
 
 Surface and Volume Properties
  Accessible surface: 480.884  Positive charged surface: 387.126  Negative charged surface: 93.7587  Volume: 255.625
  Hydrophobic surface: 342.504  Hydrophilic surface: 138.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02649428
PUBCHEM-ZINC00278498