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CHEMBRIDGE-ZINC04820206

 MMsINC code: MMs00792476
Type: Tautomer
Formula: C21H20ClNO5
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCOC)C(=O)C\1=O)c1cc(OC)ccc1
InChI:   InChI=1/C21H20ClNO5/c1-27-11-10-23-18(14-4-3-5-16(12-14)28-2)17(20(25)21(23)26)19(24)13-6-8-15(22)9-7-13/h3-9,12,18,24H,10-11H2,1-2H3/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.846 g/mol  logS: -4.78991  SlogP: 3.5122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183208  Sterimol/B1: 2.40371  Sterimol/B2: 3.06492  Sterimol/B3: 5.29464
  Sterimol/B4: 12.5213  Sterimol/L: 15.3281 
 
 Surface and Volume Properties
  Accessible surface: 654.438  Positive charged surface: 421.033  Negative charged surface: 233.406  Volume: 369.75
  Hydrophobic surface: 551.733  Hydrophilic surface: 102.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00792474
CHEMBRIDGE-ZINC04820206