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NCID-ZINC01559486

 MMsINC code: MMs02222248
Type: Neutral
Formula: C9H18Cl2N2O
SMILES:   ClCCNC(CCC)C(=O)NCCCl
InChI:   InChI=1/C9H18Cl2N2O/c1-2-3-8(12-6-4-10)9(14)13-7-5-11/h8,12H,2-7H2,1H3,(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=38.8874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.162 g/mol  logS: -2.10481  SlogP: 1.3385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103617  Sterimol/B1: 2.07077  Sterimol/B2: 3.05216  Sterimol/B3: 3.11159
  Sterimol/B4: 6.91749  Sterimol/L: 15.519 
 
 Surface and Volume Properties
  Accessible surface: 479.82  Positive charged surface: 273.861  Negative charged surface: 205.96  Volume: 227.875
  Hydrophobic surface: 264.57  Hydrophilic surface: 215.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.