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KEYORGANICS-ZINC04073711

 MMsINC code: MMs02121235
Type: Ionized
Formula: C18H22Cl2NO+
SMILES:   Clc1ccc(cc1)C(O)(C[NH2+]C(C)(C)C)c1ccc(Cl)cc1
InChI:   InChI=1/C18H21Cl2NO/c1-17(2,3)21-12-18(22,13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,21-22H,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.286 g/mol  logS: -5.11656  SlogP: 3.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196141  Sterimol/B1: 3.00432  Sterimol/B2: 3.05162  Sterimol/B3: 4.65753
  Sterimol/B4: 9.82657  Sterimol/L: 14.683 
 
 Surface and Volume Properties
  Accessible surface: 588.467  Positive charged surface: 303.337  Negative charged surface: 285.13  Volume: 330.75
  Hydrophobic surface: 514.591  Hydrophilic surface: 73.876
 
 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:


MMs02121234
KEYORGANICS-ZINC04073711