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CHEMDIV-ZINC03583864

 MMsINC code: MMs00910955
Type: Neutral
Formula: C20H16ClNO5
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(cc1)C(OCC)=O)=O
InChI:   InChI=1/C20H16ClNO5/c1-3-25-19(23)13-8-10-14(11-9-13)26-20(24)17-12(2)27-22-18(17)15-6-4-5-7-16(15)21/h4-11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.803 g/mol  logS: -6.29709  SlogP: 4.69932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327886  Sterimol/B1: 3.3661  Sterimol/B2: 4.06479  Sterimol/B3: 6.1605
  Sterimol/B4: 6.29441  Sterimol/L: 18.2039 
 
 Surface and Volume Properties
  Accessible surface: 636.546  Positive charged surface: 321.87  Negative charged surface: 314.676  Volume: 345.625
  Hydrophobic surface: 529.088  Hydrophilic surface: 107.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.