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PUBCHEM-ZINC03746260

 MMsINC code: MMs03068337
Type: Neutral
Formula: C19H18ClNO4
SMILES:   Clc1c2c([nH]c(-c3cc(OC)c(OC)cc3)c2CC(O)=O)c(cc1)C
InChI:   InChI=1/C19H18ClNO4/c1-10-4-6-13(20)17-12(9-16(22)23)19(21-18(10)17)11-5-7-14(24-2)15(8-11)25-3/h4-8,21H,9H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.809 g/mol  logS: -5.09635  SlogP: 4.44099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11475  Sterimol/B1: 2.6707  Sterimol/B2: 2.94599  Sterimol/B3: 4.99159
  Sterimol/B4: 8.40769  Sterimol/L: 15.869 
 
 Surface and Volume Properties
  Accessible surface: 586.568  Positive charged surface: 371.777  Negative charged surface: 211.048  Volume: 326
  Hydrophobic surface: 474.681  Hydrophilic surface: 111.887
 
 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


MMs03068338
PUBCHEM-ZINC03746260