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CHEMBRIDGE-ZINC02845368

 MMsINC code: MMs00725550
Type: Neutral
Formula: C9H11Cl2NO
SMILES:   Clc1cc(OCCNC)ccc1Cl
InChI:   InChI=1/C9H11Cl2NO/c1-12-4-5-13-7-2-3-8(10)9(11)6-7/h2-3,6,12H,4-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.099 g/mol  logS: -2.67078  SlogP: 2.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426795  Sterimol/B1: 2.37442  Sterimol/B2: 3.31674  Sterimol/B3: 3.34776
  Sterimol/B4: 5.19397  Sterimol/L: 14.0573 
 
 Surface and Volume Properties
  Accessible surface: 419.875  Positive charged surface: 242.753  Negative charged surface: 177.122  Volume: 193.5
  Hydrophobic surface: 391.047  Hydrophilic surface: 28.828
 
 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


MMs00725551
CHEMBRIDGE-ZINC02845368