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PUBCHEM-ZINC03746311

 MMsINC code: MMs03068369
Type: Neutral
Formula: C19H18ClNO4
SMILES:   Clc1cc(-c2[nH]c3c(cc(OC)cc3)c2CC(O)=O)c(OCC)cc1
InChI:   InChI=1/C19H18ClNO4/c1-3-25-17-7-4-11(20)8-15(17)19-14(10-18(22)23)13-9-12(24-2)5-6-16(13)21-19/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)=72.9095 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: 0.195522  Sterimol/B1: 2.27582  Sterimol/B2: 3.8119  Sterimol/B3: 6.44003
  Sterimol/B4: 9.96994  Sterimol/L: 15.831 
 
 Surface and Volume Properties
  Accessible surface: 601.678  Positive charged surface: 362.383  Negative charged surface: 235.836  Volume: 328.5
  Hydrophobic surface: 459.831  Hydrophilic surface: 141.847
 
 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


MMs03068370
PUBCHEM-ZINC03746311