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CHEMDIV-ZINC02748030

 MMsINC code: MMs00887484
Type: Neutral
Formula: C18H20Cl2N2O4
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C18H20Cl2N2O4/c1-9(2)8-13(18(24)25-4)21-17(23)14-10(3)26-22-16(14)15-11(19)6-5-7-12(15)20/h5-7,9,13H,8H2,1-4H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.274 g/mol  logS: -6.3221  SlogP: 4.27432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173575  Sterimol/B1: 2.50219  Sterimol/B2: 3.64213  Sterimol/B3: 5.62625
  Sterimol/B4: 9.59318  Sterimol/L: 14.1056 
 
 Surface and Volume Properties
  Accessible surface: 635.226  Positive charged surface: 339.361  Negative charged surface: 295.864  Volume: 353.75
  Hydrophobic surface: 531.231  Hydrophilic surface: 103.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.