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NCID-ZINC01758974

 MMsINC code: MMs02366261
Type: Neutral
Formula: C7H13Cl2NO2
SMILES:   ClCCN(C(C(O)=O)C)CCCl
InChI:   InChI=1/C7H13Cl2NO2/c1-6(7(11)12)10(4-2-8)5-3-9/h6H,2-5H2,1H3,(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=54.3181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.092 g/mol  logS: -1.34204  SlogP: 1.2391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305479  Sterimol/B1: 1.969  Sterimol/B2: 3.93121  Sterimol/B3: 4.55293
  Sterimol/B4: 6.82635  Sterimol/L: 10.5866 
 
 Surface and Volume Properties
  Accessible surface: 395.334  Positive charged surface: 192.591  Negative charged surface: 202.743  Volume: 183.625
  Hydrophobic surface: 146.996  Hydrophilic surface: 248.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.