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PUBCHEM-ZINC05453592

 MMsINC code: MMs03273591
Type: Neutral
Formula: C8H17NO2
SMILES:   OC(C(=O)NCCC(C)C)C
InChI:   InChI=1/C8H17NO2/c1-6(2)4-5-9-8(11)7(3)10/h6-7,10H,4-5H2,1-3H3,(H,9,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=20.0837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.4472  SlogP: 0.5295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849247  Sterimol/B1: 2.30415  Sterimol/B2: 2.43685  Sterimol/B3: 3.77617
  Sterimol/B4: 4.24681  Sterimol/L: 12.6246 
 
 Surface and Volume Properties
  Accessible surface: 396.251  Positive charged surface: 280.963  Negative charged surface: 115.288  Volume: 173.375
  Hydrophobic surface: 240.622  Hydrophilic surface: 155.629
 
 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.