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ENAMINE-ZINC03356980

 MMsINC code: MMs01393341
Type: Ionized
Formula: C11H11ClNO+
SMILES:   Clc1ccc(cc1)-c1oc(cc1)C[NH3+]
InChI:   InChI=1/C11H10ClNO/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6H,7,13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.668 g/mol  logS: -3.90645  SlogP: 2.6083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296388  Sterimol/B1: 2.5067  Sterimol/B2: 3.03972  Sterimol/B3: 3.19007
  Sterimol/B4: 5.57394  Sterimol/L: 13.4256 
 
 Surface and Volume Properties
  Accessible surface: 418.585  Positive charged surface: 237.747  Negative charged surface: 180.838  Volume: 197.625
  Hydrophobic surface: 338.158  Hydrophilic surface: 80.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01393340
ENAMINE-ZINC03356980