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PUBCHEM-ZINC05211621

 MMsINC code: MMs03224366
Type: Neutral
Formula: C15H12Cl2O4
SMILES:   Clc1cc(Cl)ccc1Oc1ccc(OC(C(O)=O)C)cc1
InChI:   InChI=1/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.163 g/mol  logS: -5.0096  SlogP: 4.6376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537768  Sterimol/B1: 2.97148  Sterimol/B2: 3.12154  Sterimol/B3: 3.72387
  Sterimol/B4: 6.01588  Sterimol/L: 16.5367 
 
 Surface and Volume Properties
  Accessible surface: 550.036  Positive charged surface: 241.24  Negative charged surface: 308.796  Volume: 275.625
  Hydrophobic surface: 427.16  Hydrophilic surface: 122.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03224367
PUBCHEM-ZINC05211621