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CHEMBRIDGE-ZINC02904774

MMsINC code: MMs00740059

Type: Neutral
Formula: C21H22ClNO6
SMILES:   Clc1ccc(OC(CNC(=O)c2ccccc2)(C(OCC)=O)C(OCC)=O)cc1
InChI:   InChI=1/C21H22ClNO6/c1-3-27-19(25)21(20(26)28-4-2,29-17-12-10-16(22)11-13-17)14-23-18(24)15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.861 g/mol  logS: -5.58078  SlogP: 3.0138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13857  Sterimol/B1: 2.61708  Sterimol/B2: 3.09625  Sterimol/B3: 6.10863
  Sterimol/B4: 8.87111  Sterimol/L: 16.2135 
 
 Surface and Volume Properties
  Accessible surface: 674.374  Positive charged surface: 374.759  Negative charged surface: 299.614  Volume: 381
  Hydrophobic surface: 549.458  Hydrophilic surface: 124.916
 
 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.