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PUBCHEM-ZINC06195900

 MMsINC code: MMs03599863
Type: Tautomer
Formula: C22H22ClNO6
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC(O)C)C(=O)C1=O)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C22H22ClNO6/c1-3-30-17-10-14(6-9-16(17)26)19-18(20(27)13-4-7-15(23)8-5-13)21(28)22(29)24(19)11-12(2)25/h4-10,12,18-19,25-26H,3,11H2,1-2H3/t12-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.872 g/mol  logS: -4.63554  SlogP: 2.8721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248515  Sterimol/B1: 2.37401  Sterimol/B2: 2.60726  Sterimol/B3: 5.91472
  Sterimol/B4: 10.2824  Sterimol/L: 15.3797 
 
 Surface and Volume Properties
  Accessible surface: 631.499  Positive charged surface: 367.165  Negative charged surface: 264.334  Volume: 385.25
  Hydrophobic surface: 421.63  Hydrophilic surface: 209.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03599859
PUBCHEM-ZINC06195900