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ENAMINE-ZINC01943695

MMsINC code: MMs01246438

Type: Neutral
Formula: C17H15Cl2NO4
SMILES:   Clc1cc(ccc1Cl)C(OCC(=O)Nc1ccc(OCC)cc1)=O
InChI:   InChI=1/C17H15Cl2NO4/c1-2-23-13-6-4-12(5-7-13)20-16(21)10-24-17(22)11-3-8-14(18)15(19)9-11/h3-9H,2,10H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.2789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.216 g/mol  logS: -5.60921  SlogP: 4.1876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117013  Sterimol/B1: 2.68084  Sterimol/B2: 3.11196  Sterimol/B3: 4.54016
  Sterimol/B4: 5.29933  Sterimol/L: 21.0355 
 
 Surface and Volume Properties
  Accessible surface: 626.486  Positive charged surface: 320.56  Negative charged surface: 305.926  Volume: 319.875
  Hydrophobic surface: 509.953  Hydrophilic surface: 116.533
 
 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.