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CHEMBRIDGE-ZINC03003320

 MMsINC code: MMs00751234
Type: Neutral
Formula: C12H17Cl2NO
SMILES:   Clc1cc(OCCNC(C)(C)C)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO/c1-12(2,3)15-6-7-16-9-4-5-10(13)11(14)8-9/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)=51.6086 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: 0.071872  Sterimol/B1: 2.29177  Sterimol/B2: 2.94496  Sterimol/B3: 4.89986
  Sterimol/B4: 5.37325  Sterimol/L: 15.2735 
 
 Surface and Volume Properties
  Accessible surface: 498.387  Positive charged surface: 264.474  Negative charged surface: 233.914  Volume: 245.75
  Hydrophobic surface: 425.076  Hydrophilic surface: 73.311
 
 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


MMs00751235
CHEMBRIDGE-ZINC03003320