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PUBCHEM-ZINC05835520

 MMsINC code: MMs03407802
Type: Neutral
Formula: C18H18Cl2O4
SMILES:   Clc1cc(Cl)ccc1Oc1ccc(OC(C(OCCC)=O)C)cc1
InChI:   InChI=1/C18H18Cl2O4/c1-3-10-22-18(21)12(2)23-14-5-7-15(8-6-14)24-17-9-4-13(19)11-16(17)20/h4-9,11-12H,3,10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.244 g/mol  logS: -5.95091  SlogP: 5.5062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416714  Sterimol/B1: 3.55881  Sterimol/B2: 3.74239  Sterimol/B3: 4.33781
  Sterimol/B4: 5.88738  Sterimol/L: 19.4068 
 
 Surface and Volume Properties
  Accessible surface: 640.869  Positive charged surface: 328.992  Negative charged surface: 311.877  Volume: 331.75
  Hydrophobic surface: 555.2  Hydrophilic surface: 85.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.