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ENAMINE-ZINC03620156

MMsINC code: MMs01525892

Type: Neutral
Formula: C17H15Cl2NO5
SMILES:   Clc1cc(Cl)ccc1C(OCC(=O)Nc1cc(OC)ccc1OC)=O
InChI:   InChI=1/C17H15Cl2NO5/c1-23-11-4-6-15(24-2)14(8-11)20-16(21)9-25-17(22)12-5-3-10(18)7-13(12)19/h3-8H,9H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.215 g/mol  logS: -5.33238  SlogP: 3.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150862  Sterimol/B1: 2.55133  Sterimol/B2: 2.66476  Sterimol/B3: 3.29057
  Sterimol/B4: 9.2907  Sterimol/L: 17.7177 
 
 Surface and Volume Properties
  Accessible surface: 629.594  Positive charged surface: 366.122  Negative charged surface: 263.472  Volume: 325.25
  Hydrophobic surface: 541.988  Hydrophilic surface: 87.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.