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PUBCHEM-ZINC05996799

 MMsINC code: MMs03480814
Type: Neutral
Formula: C19H35Cl3O3
SMILES:   ClC(Cl)(C(Cl)CCCCCCCCCCCCCCCO)C(OC)=O
InChI:   InChI=1/C19H35Cl3O3/c1-25-18(24)19(21,22)17(20)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-23/h17,23H,2-16H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.845 g/mol  logS: -8.10725  SlogP: 7.2342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101711  Sterimol/B1: 2.786  Sterimol/B2: 3.30164  Sterimol/B3: 3.77913
  Sterimol/B4: 4.30306  Sterimol/L: 29.2176 
 
 Surface and Volume Properties
  Accessible surface: 798.673  Positive charged surface: 555.047  Negative charged surface: 243.626  Volume: 408
  Hydrophobic surface: 572.061  Hydrophilic surface: 226.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.