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PUBCHEM-ZINC03746310

 MMsINC code: MMs03068367
Type: Neutral
Formula: C18H16ClNO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.782 g/mol  logS: -4.93588  SlogP: 4.13257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889511  Sterimol/B1: 3.78756  Sterimol/B2: 3.79731  Sterimol/B3: 5.23163
  Sterimol/B4: 6.12164  Sterimol/L: 15.9361 
 
 Surface and Volume Properties
  Accessible surface: 560.976  Positive charged surface: 343.927  Negative charged surface: 213.213  Volume: 310.25
  Hydrophobic surface: 462.978  Hydrophilic surface: 97.998
 
 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


MMs03068368
PUBCHEM-ZINC03746310