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PUBCHEM-ZINC06154893

 MMsINC code: MMs03566962
Type: Neutral
Formula: C19H19Cl2NO5
SMILES:   Clc1cc(ccc1Cl)CC(OCC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)=O
InChI:   InChI=1/C19H19Cl2NO5/c1-4-26-19(25)17-10(2)18(22-11(17)3)15(23)9-27-16(24)8-12-5-6-13(20)14(21)7-12/h5-7,22H,4,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.269 g/mol  logS: -5.17485  SlogP: 4.08361  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0419917  Sterimol/B1: 3.48633  Sterimol/B2: 4.10836  Sterimol/B3: 5.13056
  Sterimol/B4: 5.1584  Sterimol/L: 22.173 
 
 Surface and Volume Properties
  Accessible surface: 700.148  Positive charged surface: 366.373  Negative charged surface: 333.775  Volume: 361.25
  Hydrophobic surface: 553.227  Hydrophilic surface: 146.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.