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PUBCHEM-ZINC05963225

 MMsINC code: MMs03463576
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(C(N)C(C)C)C
InChI:   InChI=1/C6H13NO/c1-4(2)6(7)5(3)8/h4,6H,7H2,1-3H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -0.35136  SlogP: 0.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349208  Sterimol/B1: 2.35648  Sterimol/B2: 2.41239  Sterimol/B3: 4.46546
  Sterimol/B4: 4.80247  Sterimol/L: 9.06267 
 
 Surface and Volume Properties
  Accessible surface: 302.318  Positive charged surface: 198.501  Negative charged surface: 103.817  Volume: 130.75
  Hydrophobic surface: 186.638  Hydrophilic surface: 115.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03463577
PUBCHEM-ZINC05963225