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NCID-ZINC05104210

 MMsINC code: MMs02440553
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)=62.8268 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: 0.080949  Sterimol/B1: 2.19502  Sterimol/B2: 2.91611  Sterimol/B3: 3.07252
  Sterimol/B4: 7.31115  Sterimol/L: 13.593 
 
 Surface and Volume Properties
  Accessible surface: 446.718  Positive charged surface: 332.855  Negative charged surface: 113.863  Volume: 201.875
  Hydrophobic surface: 258.053  Hydrophilic surface: 188.665
 
 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.