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CHEMBRIDGE-ZINC02930907

 MMsINC code: MMs00741920
Type: Neutral
Formula: C12H17Cl2NO
SMILES:   Clc1ccc(Cl)cc1OCCNC(C)(C)C
InChI:   InChI=1/C12H17Cl2NO/c1-12(2,3)15-6-7-16-11-8-9(13)4-5-10(11)14/h4-5,8,15H,6-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.18 g/mol  logS: -3.65241  SlogP: 3.7603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738085  Sterimol/B1: 2.30271  Sterimol/B2: 4.04089  Sterimol/B3: 4.89016
  Sterimol/B4: 5.42107  Sterimol/L: 14.068 
 
 Surface and Volume Properties
  Accessible surface: 493.14  Positive charged surface: 258.476  Negative charged surface: 234.664  Volume: 246.625
  Hydrophobic surface: 424.26  Hydrophilic surface: 68.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00741921
CHEMBRIDGE-ZINC02930907