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PUBCHEM-ZINC01998966

 MMsINC code: MMs02841441
Type: Ionized
Formula: C12H17ClNO+
SMILES:   Clc1ccc2c(CCCC2[NH+](C)C)c1O
InChI:   InChI=1/C12H16ClNO/c1-14(2)11-5-3-4-9-8(11)6-7-10(13)12(9)15/h6-7,11,15H,3-5H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.727 g/mol  logS: -2.19169  SlogP: 1.66297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152195  Sterimol/B1: 2.74662  Sterimol/B2: 3.90784  Sterimol/B3: 4.19091
  Sterimol/B4: 5.49027  Sterimol/L: 12.3046 
 
 Surface and Volume Properties
  Accessible surface: 422.576  Positive charged surface: 296.899  Negative charged surface: 125.677  Volume: 223.625
  Hydrophobic surface: 345.49  Hydrophilic surface: 77.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02841440
PUBCHEM-ZINC01998966