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NCID-ZINC01557955

 MMsINC code: MMs02221040
Type: Neutral
Formula: C7H12Cl3NO3
SMILES:   ClC(Cl)(Cl)C(OCCCC(O)=O)CN
InChI:   InChI=1/C7H12Cl3NO3/c8-7(9,10)5(4-11)14-3-1-2-6(12)13/h5H,1-4,11H2,(H,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=38.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.536 g/mol  logS: -1.91183  SlogP: 1.9852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749801  Sterimol/B1: 3.27064  Sterimol/B2: 3.79136  Sterimol/B3: 3.84223
  Sterimol/B4: 5.11902  Sterimol/L: 13.3994 
 
 Surface and Volume Properties
  Accessible surface: 438.994  Positive charged surface: 209.724  Negative charged surface: 229.27  Volume: 207.5
  Hydrophobic surface: 124.951  Hydrophilic surface: 314.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02221041
NCID-ZINC01557955