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PUBCHEM-ZINC03742398

 MMsINC code: MMs03067311
Type: Neutral
Formula: C18H16ClNO4
SMILES:   Clc1c2[nH]c(-c3ccc(OC)cc3OC)c(c2ccc1)CC(O)=O
InChI:   InChI=1/C18H16ClNO4/c1-23-10-6-7-12(15(8-10)24-2)17-13(9-16(21)22)11-4-3-5-14(19)18(11)20-17/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)=76.2606 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: 0.202874  Sterimol/B1: 4.40092  Sterimol/B2: 4.48133  Sterimol/B3: 5.55831
  Sterimol/B4: 5.89155  Sterimol/L: 15.8778 
 
 Surface and Volume Properties
  Accessible surface: 580.377  Positive charged surface: 356.329  Negative charged surface: 220.457  Volume: 310.5
  Hydrophobic surface: 465.518  Hydrophilic surface: 114.859
 
 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


MMs03067312
PUBCHEM-ZINC03742398