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CHEMBRIDGE-ZINC04956408

 MMsINC code: MMs00815320
Type: Neutral
Formula: C14H17Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OCC(O\N=C(\C(C)(C)C)/C)=O
InChI:   InChI=1/C14H17Cl2NO3/c1-9(14(2,3)4)17-20-13(18)8-19-12-6-5-10(15)7-11(12)16/h5-7H,8H2,1-4H3/b17-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.2 g/mol  logS: -4.37855  SlogP: 4.3374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382139  Sterimol/B1: 3.20397  Sterimol/B2: 3.41439  Sterimol/B3: 3.82769
  Sterimol/B4: 5.89818  Sterimol/L: 16.481 
 
 Surface and Volume Properties
  Accessible surface: 553.464  Positive charged surface: 269.94  Negative charged surface: 283.524  Volume: 284.625
  Hydrophobic surface: 453.504  Hydrophilic surface: 99.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.