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NCID-ZINC01727683

 MMsINC code: MMs02351207
Type: Neutral
Formula: C4H8Cl3NO
SMILES:   ClC(Cl)(Cl)C(O)C(N)C
InChI:   InChI=1/C4H8Cl3NO/c1-2(8)3(9)4(5,6)7/h2-3,9H,8H2,1H3/t2-,3+/m1/s1

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Potential Energy
Epot(MMFF94)=41.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.473 g/mol  logS: -1.81433  SlogP: 1.4846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331945  Sterimol/B1: 2.64079  Sterimol/B2: 3.40871  Sterimol/B3: 3.92628
  Sterimol/B4: 4.02997  Sterimol/L: 9.54029 
 
 Surface and Volume Properties
  Accessible surface: 319.745  Positive charged surface: 122.44  Negative charged surface: 197.305  Volume: 145.625
  Hydrophobic surface: 74.5616  Hydrophilic surface: 245.1834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02351208
NCID-ZINC01727683