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ENAMINE-ZINC03385924

MMsINC code: MMs01410478

Type: Neutral
Formula: C18H16ClNO5
SMILES:   Clc1cc(ccc1)C(OCC(=O)Nc1ccccc1C(OCC)=O)=O
InChI:   InChI=1/C18H16ClNO5/c1-2-24-18(23)14-8-3-4-9-15(14)20-16(21)11-25-17(22)12-6-5-7-13(19)10-12/h3-10H,2,11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.781 g/mol  logS: -5.20627  SlogP: 3.3122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279276  Sterimol/B1: 2.54389  Sterimol/B2: 3.20769  Sterimol/B3: 4.21083
  Sterimol/B4: 8.48215  Sterimol/L: 18.8762 
 
 Surface and Volume Properties
  Accessible surface: 636.42  Positive charged surface: 350.391  Negative charged surface: 286.028  Volume: 322.625
  Hydrophobic surface: 512.258  Hydrophilic surface: 124.162
 
 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.