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PUBCHEM-ZINC05496068

 MMsINC code: MMs03286462
Type: Neutral
Formula: C9H18ClNO
SMILES:   ClCCCNC(=O)CC(C)(C)C
InChI:   InChI=1/C9H18ClNO/c1-9(2,3)7-8(12)11-6-4-5-10/h4-7H2,1-3H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=27.4243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.702 g/mol  logS: -2.48495  SlogP: 2.1677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0879046  Sterimol/B1: 2.12872  Sterimol/B2: 2.37473  Sterimol/B3: 3.89952
  Sterimol/B4: 4.87451  Sterimol/L: 14.5456 
 
 Surface and Volume Properties
  Accessible surface: 426.405  Positive charged surface: 280.289  Negative charged surface: 146.116  Volume: 200.75
  Hydrophobic surface: 267.929  Hydrophilic surface: 158.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.