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ENAMINE-ZINC02653402

 MMsINC code: MMs01276973
Type: Neutral
Formula: C20H17Cl2N3O4
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(OC(=O)c1ccccc1NCc1occc1)C
InChI:   InChI=1/C20H17Cl2N3O4/c1-12(19(26)25-18-16(22)9-13(21)10-24-18)29-20(27)15-6-2-3-7-17(15)23-11-14-5-4-8-28-14/h2-10,12,23H,11H2,1H3,(H,24,25,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.279 g/mol  logS: -5.92788  SlogP: 5.0439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455774  Sterimol/B1: 2.14518  Sterimol/B2: 4.96756  Sterimol/B3: 5.96629
  Sterimol/B4: 7.49565  Sterimol/L: 19.0333 
 
 Surface and Volume Properties
  Accessible surface: 709.328  Positive charged surface: 342.444  Negative charged surface: 366.883  Volume: 374.75
  Hydrophobic surface: 596.368  Hydrophilic surface: 112.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.