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PUBCHEM-ZINC01851572

 MMsINC code: MMs02825877
Type: Ionized
Formula: C11H19N2O2+
SMILES:   o1cccc1C(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C11H18N2O2/c1-3-13(4-2)8-7-12-11(14)10-6-5-9-15-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,12,14)/p+1

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Potential Energy
Epot(MMFF94)=17.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -1.8105  SlogP: -0.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685332  Sterimol/B1: 2.09943  Sterimol/B2: 3.1328  Sterimol/B3: 3.57581
  Sterimol/B4: 6.71219  Sterimol/L: 14.4407 
 
 Surface and Volume Properties
  Accessible surface: 466.625  Positive charged surface: 321.027  Negative charged surface: 145.598  Volume: 225.625
  Hydrophobic surface: 351.623  Hydrophilic surface: 115.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02825876
PUBCHEM-ZINC01851572