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PUBCHEM-ZINC03746368

 MMsINC code: MMs03068419
Type: Neutral
Formula: C19H18ClNO4
SMILES:   Clc1cc(-c2[nH]c3c(cc(OCC)cc3)c2CC(O)=O)c(OC)cc1
InChI:   InChI=1/C19H18ClNO4/c1-3-25-12-5-6-16-13(9-12)14(10-18(22)23)19(21-16)15-8-11(20)4-7-17(15)24-2/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)=83.0364 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: 0.0691551  Sterimol/B1: 3.46562  Sterimol/B2: 4.04959  Sterimol/B3: 4.86271
  Sterimol/B4: 6.29152  Sterimol/L: 17.304 
 
 Surface and Volume Properties
  Accessible surface: 589.984  Positive charged surface: 354.428  Negative charged surface: 231.687  Volume: 328.25
  Hydrophobic surface: 470.77  Hydrophilic surface: 119.214
 
 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


MMs03068420
PUBCHEM-ZINC03746368