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NCID-ZINC05848943

 MMsINC code: MMs02507345
Type: Neutral
Formula: C8H12Cl3NO3
SMILES:   ClC(Cl)(Cl)C(=O)NC1CCCC(O)C1O
InChI:   InChI=1/C8H12Cl3NO3/c9-8(10,11)7(15)12-4-2-1-3-5(13)6(4)14/h4-6,13-14H,1-3H2,(H,12,15)/t4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=63.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.547 g/mol  logS: -2.51994  SlogP: 1.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14465  Sterimol/B1: 2.44737  Sterimol/B2: 3.20244  Sterimol/B3: 3.72252
  Sterimol/B4: 6.03284  Sterimol/L: 12.3271 
 
 Surface and Volume Properties
  Accessible surface: 432.414  Positive charged surface: 193.61  Negative charged surface: 238.804  Volume: 214.75
  Hydrophobic surface: 148.24  Hydrophilic surface: 284.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.