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CHEMBLOCK-ZINC03626814

 MMsINC code: MMs00538928
Type: Neutral
Formula: C21H24ClNO6
SMILES:   Clc1c(cc(OCC(=O)NC(CC(O)=O)c2cc(OC)c(OC)cc2)cc1C)C
InChI:   InChI=1/C21H24ClNO6/c1-12-7-15(8-13(2)21(12)22)29-11-19(24)23-16(10-20(25)26)14-5-6-17(27-3)18(9-14)28-4/h5-9,16H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.877 g/mol  logS: -4.40948  SlogP: 3.78054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151034  Sterimol/B1: 2.73263  Sterimol/B2: 4.1755  Sterimol/B3: 6.59878
  Sterimol/B4: 9.30944  Sterimol/L: 17.6194 
 
 Surface and Volume Properties
  Accessible surface: 716.791  Positive charged surface: 469.967  Negative charged surface: 246.824  Volume: 386.375
  Hydrophobic surface: 567.199  Hydrophilic surface: 149.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00538929
CHEMBLOCK-ZINC03626814