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FDA-ZINC01706026

 MMsINC code: MMs01725675
Type: Neutral
Formula: C5H11Cl2NO
SMILES:   ClCC[N+]([O-])(CCCl)C
InChI:   InChI=1/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3

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Potential Energy
Epot(MMFF94)=31.4899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.055 g/mol  logS: -1.35228  SlogP: 1.4084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161158  Sterimol/B1: 2.02907  Sterimol/B2: 2.57308  Sterimol/B3: 3.83537
  Sterimol/B4: 4.54986  Sterimol/L: 11.9271 
 
 Surface and Volume Properties
  Accessible surface: 341.03  Positive charged surface: 172.898  Negative charged surface: 168.133  Volume: 148.875
  Hydrophobic surface: 172.898  Hydrophilic surface: 168.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.