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PUBCHEM-ZINC03746310

 MMsINC code: MMs03068368
Type: Ionized
Formula: C18H15ClNO4-
SMILES:   Clc1cc(-c2[nH]c3c(cc(OC)cc3)c2CC(=O)[O-])c(OC)cc1
InChI:   InChI=1/C18H16ClNO4/c1-23-11-4-5-15-12(8-11)13(9-17(21)22)18(20-15)14-7-10(19)3-6-16(14)24-2/h3-8,20H,9H2,1-2H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.774 g/mol  logS: -5.19633  SlogP: 2.79787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139531  Sterimol/B1: 4.33478  Sterimol/B2: 4.72619  Sterimol/B3: 4.79319
  Sterimol/B4: 4.8945  Sterimol/L: 16.1553 
 
 Surface and Volume Properties
  Accessible surface: 557.936  Positive charged surface: 313.589  Negative charged surface: 240.778  Volume: 311.125
  Hydrophobic surface: 455.303  Hydrophilic surface: 102.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03068367
PUBCHEM-ZINC03746310