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CHEMBRIDGE-ZINC02822725

 MMsINC code: MMs00719447
Type: Ionized
Formula: C13H20Cl2NO+
SMILES:   Clc1ccc(Cl)cc1OCCC[NH2+]C(CC)C
InChI:   InChI=1/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.215 g/mol  logS: -3.70435  SlogP: 3.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380517  Sterimol/B1: 2.52536  Sterimol/B2: 3.35227  Sterimol/B3: 4.18449
  Sterimol/B4: 6.20846  Sterimol/L: 16.3071 
 
 Surface and Volume Properties
  Accessible surface: 546.028  Positive charged surface: 316.834  Negative charged surface: 229.194  Volume: 268.375
  Hydrophobic surface: 488.206  Hydrophilic surface: 57.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00719446
CHEMBRIDGE-ZINC02822725