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NCID-ZINC04576957

 MMsINC code: MMs02391465
Type: Ionized
Formula: C11H25N2O2+
SMILES:   OC(CN1CC([NH+](CC1)CC(O)C)C)C
InChI:   InChI=1/C11H24N2O2/c1-9-6-12(7-10(2)14)4-5-13(9)8-11(3)15/h9-11,14-15H,4-8H2,1-3H3/p+1/t9-,10+,11+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=67.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.333 g/mol  logS: -0.08732  SlogP: -1.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650018  Sterimol/B1: 2.22799  Sterimol/B2: 2.82764  Sterimol/B3: 3.76138
  Sterimol/B4: 6.52247  Sterimol/L: 15.0097 
 
 Surface and Volume Properties
  Accessible surface: 463.868  Positive charged surface: 372.998  Negative charged surface: 90.8704  Volume: 237.875
  Hydrophobic surface: 320.197  Hydrophilic surface: 143.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs02391464
NCID-ZINC04576957