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PUBCHEM-ZINC02004902

 MMsINC code: MMs02845492
Type: Neutral
Formula: C14H14Cl2O4
SMILES:   Clc1c(OCC(O)=O)cc2c(C(=O)C(C2)C(C)C)c1Cl
InChI:   InChI=1/C14H14Cl2O4/c1-6(2)8-3-7-4-9(20-5-10(17)18)12(15)13(16)11(7)14(8)19/h4,6,8H,3,5H2,1-2H3,(H,17,18)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.168 g/mol  logS: -4.50259  SlogP: 3.46777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340263  Sterimol/B1: 2.10288  Sterimol/B2: 2.6495  Sterimol/B3: 3.37355
  Sterimol/B4: 8.06593  Sterimol/L: 15.204 
 
 Surface and Volume Properties
  Accessible surface: 512.869  Positive charged surface: 271.301  Negative charged surface: 241.567  Volume: 266.75
  Hydrophobic surface: 341.963  Hydrophilic surface: 170.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02845493
PUBCHEM-ZINC02004902