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NCID-ZINC05104209

 MMsINC code: MMs02440552
Type: Neutral
Formula: C8H16ClNO4
SMILES:   ClCCNCC1OC(OC)C(O)C1O
InChI:   InChI=1/C8H16ClNO4/c1-13-8-7(12)6(11)5(14-8)4-10-3-2-9/h5-8,10-12H,2-4H2,1H3/t5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=61.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.672 g/mol  logS: -0.03253  SlogP: -1.0921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0827556  Sterimol/B1: 2.06811  Sterimol/B2: 2.46376  Sterimol/B3: 3.47748
  Sterimol/B4: 7.09668  Sterimol/L: 13.7355 
 
 Surface and Volume Properties
  Accessible surface: 450.423  Positive charged surface: 331.601  Negative charged surface: 118.822  Volume: 201.625
  Hydrophobic surface: 257.006  Hydrophilic surface: 193.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.