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PUBCHEM-ZINC03742404

 MMsINC code: MMs03067321
Type: Neutral
Formula: C19H18ClNO4
SMILES:   Clc1c2[nH]c(-c3cc(OCC)c(OC)cc3)c(c2ccc1)CC(O)=O
InChI:   InChI=1/C19H18ClNO4/c1-3-25-16-9-11(7-8-15(16)24-2)18-13(10-17(22)23)12-5-4-6-14(20)19(12)21-18/h4-9,21H,3,10H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.809 g/mol  logS: -5.26309  SlogP: 4.52267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577175  Sterimol/B1: 2.50815  Sterimol/B2: 2.78695  Sterimol/B3: 4.61687
  Sterimol/B4: 9.71015  Sterimol/L: 15.2516 
 
 Surface and Volume Properties
  Accessible surface: 607.796  Positive charged surface: 363.733  Negative charged surface: 240.643  Volume: 326.625
  Hydrophobic surface: 471.799  Hydrophilic surface: 135.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03067322
PUBCHEM-ZINC03742404