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NCID-ZINC02033668

 MMsINC code: MMs02378711
Type: Neutral
Formula: C7H12ClNO
SMILES:   ClN1C(=O)C(CC1(C)C)C
InChI:   InChI=1/C7H12ClNO/c1-5-4-7(2,3)9(8)6(5)10/h5H,4H2,1-3H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.632 g/mol  logS: -1.62304  SlogP: 1.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.317052  Sterimol/B1: 2.97893  Sterimol/B2: 3.36954  Sterimol/B3: 3.86027
  Sterimol/B4: 5.04675  Sterimol/L: 9.19053 
 
 Surface and Volume Properties
  Accessible surface: 337.621  Positive charged surface: 188.712  Negative charged surface: 148.909  Volume: 154.25
  Hydrophobic surface: 244.753  Hydrophilic surface: 92.868
 
 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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Ions/Tautomers related molecules: no related molecules available.