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ENAMINE-ZINC03508957

 MMsINC code: MMs01481539
Type: Neutral
Formula: C20H15ClN2O4
SMILES:   Clc1cc(NC(=O)COC(=O)c2ccncc2)c(Oc2ccccc2)cc1
InChI:   InChI=1/C20H15ClN2O4/c21-15-6-7-18(27-16-4-2-1-3-5-16)17(12-15)23-19(24)13-26-20(25)14-8-10-22-11-9-14/h1-12H,13H2,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.803 g/mol  logS: -5.0219  SlogP: 4.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329393  Sterimol/B1: 2.44593  Sterimol/B2: 3.2943  Sterimol/B3: 3.72351
  Sterimol/B4: 8.86594  Sterimol/L: 19.7327 
 
 Surface and Volume Properties
  Accessible surface: 649.785  Positive charged surface: 368.532  Negative charged surface: 281.254  Volume: 341.375
  Hydrophobic surface: 549.956  Hydrophilic surface: 99.829
 
 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.