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PUBCHEM-ZINC02005437

 MMsINC code: MMs02845788
Type: Neutral
Formula: C14H10Cl2O4
SMILES:   Clc1cc(Cl)ccc1Oc1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C14H10Cl2O4/c15-9-1-6-13(12(16)7-9)20-11-4-2-10(3-5-11)19-8-14(17)18/h1-7H,8H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.136 g/mol  logS: -4.68239  SlogP: 4.2491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058155  Sterimol/B1: 2.28325  Sterimol/B2: 4.04685  Sterimol/B3: 4.48932
  Sterimol/B4: 5.02048  Sterimol/L: 16.8993 
 
 Surface and Volume Properties
  Accessible surface: 523.853  Positive charged surface: 231.02  Negative charged surface: 292.833  Volume: 259
  Hydrophobic surface: 413.462  Hydrophilic surface: 110.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02845789
PUBCHEM-ZINC02005437