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PUBCHEM-ZINC05591342

 MMsINC code: MMs03315899
Type: Neutral
Formula: C8H17NO
SMILES:   O=C(N(C)C)C(CCC)C
InChI:   InChI=1/C8H17NO/c1-5-6-7(2)8(10)9(3)4/h7H,5-6H2,1-4H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -1.09846  SlogP: 1.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846525  Sterimol/B1: 2.76292  Sterimol/B2: 3.175  Sterimol/B3: 3.37401
  Sterimol/B4: 3.97163  Sterimol/L: 12.0325 
 
 Surface and Volume Properties
  Accessible surface: 360.267  Positive charged surface: 291.138  Negative charged surface: 69.1282  Volume: 166.375
  Hydrophobic surface: 291.613  Hydrophilic surface: 68.654
 
 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.