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ASINEX-ZINC02555538

 MMsINC code: MMs00274733
Type: Ionized
Formula: C9H13ClNO+
SMILES:   Clc1ccccc1C[NH2+]CCO
InChI:   InChI=1/C9H12ClNO/c10-9-4-2-1-3-8(9)7-11-5-6-12/h1-4,11-12H,5-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.662 g/mol  logS: -1.63274  SlogP: 0.6621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122467  Sterimol/B1: 2.46408  Sterimol/B2: 3.30389  Sterimol/B3: 3.6296
  Sterimol/B4: 5.92317  Sterimol/L: 12.3112 
 
 Surface and Volume Properties
  Accessible surface: 394.904  Positive charged surface: 251.286  Negative charged surface: 143.619  Volume: 183.875
  Hydrophobic surface: 325.557  Hydrophilic surface: 69.347
 
 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:


MMs00274732
ASINEX-ZINC02555538