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PUBCHEM-ZINC04600287

 MMsINC code: MMs03140306
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(NC(C)C)CC(C)C
InChI:   InChI=1/C8H17NO/c1-6(2)5-8(10)9-7(3)4/h6-7H,5H2,1-4H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.78952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.6571  SlogP: 1.5571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12458  Sterimol/B1: 1.98732  Sterimol/B2: 3.34093  Sterimol/B3: 3.49057
  Sterimol/B4: 4.77903  Sterimol/L: 11.9591 
 
 Surface and Volume Properties
  Accessible surface: 376.275  Positive charged surface: 277.321  Negative charged surface: 98.9536  Volume: 166.75
  Hydrophobic surface: 261.669  Hydrophilic surface: 114.606
 
 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.