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CHEMBRIDGE-ZINC00381214

MMsINC code: MMs00611509

Type: Neutral
Formula: C16H16ClNO4
SMILES:   Clc1cc(C(=O)Nc2cc(OC)c(OC)cc2)c(OC)cc1
InChI:   InChI=1/C16H16ClNO4/c1-20-13-6-4-10(17)8-12(13)16(19)18-11-5-7-14(21-2)15(9-11)22-3/h4-9H,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.76 g/mol  logS: -4.2403  SlogP: 3.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302826  Sterimol/B1: 2.35465  Sterimol/B2: 2.48768  Sterimol/B3: 3.85555
  Sterimol/B4: 8.43028  Sterimol/L: 15.5718 
 
 Surface and Volume Properties
  Accessible surface: 565.932  Positive charged surface: 383.517  Negative charged surface: 182.415  Volume: 291
  Hydrophobic surface: 512.002  Hydrophilic surface: 53.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.