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NCID-ZINC01700300

 MMsINC code: MMs02330051
Type: Tautomer
Formula: C9H16ClN
SMILES:   ClC(CN(CC=C)CC=C)C
InChI:   InChI=1/C9H16ClN/c1-4-6-11(7-5-2)8-9(3)10/h4-5,9H,1-2,6-8H2,3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.687 g/mol  logS: -1.57338  SlogP: 2.7076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144136  Sterimol/B1: 2.56765  Sterimol/B2: 2.79996  Sterimol/B3: 4.31967
  Sterimol/B4: 5.92439  Sterimol/L: 11.7962 
 
 Surface and Volume Properties
  Accessible surface: 394.278  Positive charged surface: 241.292  Negative charged surface: 152.986  Volume: 188.25
  Hydrophobic surface: 229.834  Hydrophilic surface: 164.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02330050
NCID-ZINC01700300