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PUBCHEM-ZINC05412858

 MMsINC code: MMs03261043
Type: Neutral
Formula: C15H25Cl3O2
SMILES:   ClC(Cl)(Cl)C(OC(=O)CCCCCCC\C=C\C)(C)C
InChI:   InChI=1/C15H25Cl3O2/c1-4-5-6-7-8-9-10-11-12-13(19)20-14(2,3)15(16,17)18/h4-5H,6-12H2,1-3H3/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.722 g/mol  logS: -6.85436  SlogP: 6.4051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319029  Sterimol/B1: 2.52176  Sterimol/B2: 3.69004  Sterimol/B3: 3.84174
  Sterimol/B4: 5.05836  Sterimol/L: 21.384 
 
 Surface and Volume Properties
  Accessible surface: 631.137  Positive charged surface: 359.984  Negative charged surface: 271.153  Volume: 327
  Hydrophobic surface: 405.692  Hydrophilic surface: 225.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.