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ENAMINE-ZINC04985485

 MMsINC code: MMs01572381
Type: Neutral
Formula: C20H26Cl2O5
SMILES:   Clc1cc(Cl)ccc1OCC(OCC(OC1CC(CCC1C(C)C)C)=O)=O
InChI:   InChI=1/C20H26Cl2O5/c1-12(2)15-6-4-13(3)8-18(15)27-20(24)11-26-19(23)10-25-17-7-5-14(21)9-16(17)22/h5,7,9,12-13,15,18H,4,6,8,10-11H2,1-3H3/t13-,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.329 g/mol  logS: -6.93875  SlogP: 4.9194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0548719  Sterimol/B1: 2.00149  Sterimol/B2: 3.70506  Sterimol/B3: 5.32963
  Sterimol/B4: 9.01071  Sterimol/L: 20.1632 
 
 Surface and Volume Properties
  Accessible surface: 699.815  Positive charged surface: 392.785  Negative charged surface: 307.03  Volume: 380.375
  Hydrophobic surface: 569.252  Hydrophilic surface: 130.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.