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CHEMBRIDGE-ZINC05013446

 MMsINC code: MMs00826362
Type: Neutral
Formula: C10H13Cl2NO
SMILES:   Clc1cc(OCCCNC)ccc1Cl
InChI:   InChI=1/C10H13Cl2NO/c1-13-5-2-6-14-8-3-4-9(11)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.126 g/mol  logS: -2.87255  SlogP: 2.9817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019855  Sterimol/B1: 2.39646  Sterimol/B2: 2.42471  Sterimol/B3: 4.36478
  Sterimol/B4: 4.68675  Sterimol/L: 15.8869 
 
 Surface and Volume Properties
  Accessible surface: 456.861  Positive charged surface: 263.04  Negative charged surface: 193.821  Volume: 209.875
  Hydrophobic surface: 423.427  Hydrophilic surface: 33.434
 
 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


MMs00826363
CHEMBRIDGE-ZINC05013446