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PUBCHEM-ZINC05512504

MMsINC code: MMs03292752

Type: Neutral
Formula: C18H26Cl2O3
SMILES:   Clc1cc(Cl)ccc1OCCCC(OC(CCCCCC)C)=O
InChI:   InChI=1/C18H26Cl2O3/c1-3-4-5-6-8-14(2)23-18(21)9-7-12-22-17-11-10-15(19)13-16(17)20/h10-11,13-14H,3-9,12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.309 g/mol  logS: -6.31277  SlogP: 6.0545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036594  Sterimol/B1: 2.10271  Sterimol/B2: 4.02348  Sterimol/B3: 4.39489
  Sterimol/B4: 9.52521  Sterimol/L: 20.711 
 
 Surface and Volume Properties
  Accessible surface: 693.269  Positive charged surface: 418.938  Negative charged surface: 274.33  Volume: 348.75
  Hydrophobic surface: 620.93  Hydrophilic surface: 72.339
 
 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: 0

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Ions/Tautomers related molecules: no related molecules available.