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ENAMINE-ZINC03079001

 MMsINC code: MMs01289950
Type: Neutral
Formula: C8H7Cl2NO
SMILES:   Clc1cc(ccc1Cl)C(=O)CN
InChI:   InChI=1/C8H7Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3H,4,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.056 g/mol  logS: -2.84973  SlogP: 2.1348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169804  Sterimol/B1: 2.34306  Sterimol/B2: 2.40521  Sterimol/B3: 2.51321
  Sterimol/B4: 6.34022  Sterimol/L: 12.2679 
 
 Surface and Volume Properties
  Accessible surface: 368.66  Positive charged surface: 161.583  Negative charged surface: 207.077  Volume: 169.5
  Hydrophobic surface: 269.697  Hydrophilic surface: 98.963
 
 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


MMs01289951
ENAMINE-ZINC03079001