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CHEMBRIDGE-ZINC00475766

 MMsINC code: MMs00629084
Type: Neutral
Formula: C16H16ClNO4
SMILES:   Clc1cc(OC)c(NC(=O)\C=C\c2oc(cc2)C)cc1OC
InChI:   InChI=1/C16H16ClNO4/c1-10-4-5-11(22-10)6-7-16(19)18-13-9-14(20-2)12(17)8-15(13)21-3/h4-9H,1-3H3,(H,18,19)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.76 g/mol  logS: -4.7607  SlogP: 3.91052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196825  Sterimol/B1: 2.32626  Sterimol/B2: 3.42653  Sterimol/B3: 4.74141
  Sterimol/B4: 7.36765  Sterimol/L: 17.6724 
 
 Surface and Volume Properties
  Accessible surface: 585.447  Positive charged surface: 364.652  Negative charged surface: 220.795  Volume: 292.25
  Hydrophobic surface: 530.257  Hydrophilic surface: 55.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00629085
CHEMBRIDGE-ZINC00475766