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IBS-ZINC02375997

 MMsINC code: MMs01847088
Type: Neutral
Formula: C19H22ClNO6
SMILES:   Clc1cc2c(OC(=O)C(C)=C2C)cc1OC(=O)CCNC(OC(C)(C)C)=O
InChI:   InChI=1/C19H22ClNO6/c1-10-11(2)17(23)26-14-9-15(13(20)8-12(10)14)25-16(22)6-7-21-18(24)27-19(3,4)5/h8-9H,6-7H2,1-5H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.839 g/mol  logS: -5.31174  SlogP: 3.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385358  Sterimol/B1: 2.87643  Sterimol/B2: 2.93565  Sterimol/B3: 4.36837
  Sterimol/B4: 6.49963  Sterimol/L: 21.248 
 
 Surface and Volume Properties
  Accessible surface: 668.315  Positive charged surface: 391.67  Negative charged surface: 276.645  Volume: 355.625
  Hydrophobic surface: 481.616  Hydrophilic surface: 186.699
 
 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.