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NCID-ZINC01727679

 MMsINC code: MMs02351199
Type: Neutral
Formula: C5H10Cl3NO
SMILES:   ClC(Cl)(Cl)C(O)C(N)CC
InChI:   InChI=1/C5H10Cl3NO/c1-2-3(9)4(10)5(6,7)8/h3-4,10H,2,9H2,1H3/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.5 g/mol  logS: -2.0161  SlogP: 1.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249647  Sterimol/B1: 3.33096  Sterimol/B2: 3.53612  Sterimol/B3: 3.62219
  Sterimol/B4: 4.04958  Sterimol/L: 10.8476 
 
 Surface and Volume Properties
  Accessible surface: 345.026  Positive charged surface: 137.186  Negative charged surface: 207.84  Volume: 162.75
  Hydrophobic surface: 108.015  Hydrophilic surface: 237.011
 
 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


MMs02351200
NCID-ZINC01727679