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NCID-ZINC01598224

 MMsINC code: MMs02251854
Type: Neutral
Formula: C8H17ClN2O
SMILES:   ClCCNC(=O)C(N)CC(C)C
InChI:   InChI=1/C8H17ClN2O/c1-6(2)5-7(10)8(12)11-4-3-9/h6-7H,3-5,10H2,1-2H3,(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=32.0004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.69 g/mol  logS: -1.77917  SlogP: 0.7148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12532  Sterimol/B1: 2.39026  Sterimol/B2: 2.63892  Sterimol/B3: 4.55104
  Sterimol/B4: 5.17101  Sterimol/L: 13.7255 
 
 Surface and Volume Properties
  Accessible surface: 424.399  Positive charged surface: 275.941  Negative charged surface: 148.458  Volume: 193.125
  Hydrophobic surface: 220.54  Hydrophilic surface: 203.859
 
 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


MMs02251855
NCID-ZINC01598224