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NCID-ZINC01570958

MMsINC code: MMs02231166

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-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.1098 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: 0.188621  Sterimol/B1: 2.22564  Sterimol/B2: 2.78407  Sterimol/B3: 3.03812
  Sterimol/B4: 5.78803  Sterimol/L: 9.07873 
 
 Surface and Volume Properties
  Accessible surface: 303.191  Positive charged surface: 205.514  Negative charged surface: 97.6769  Volume: 129
  Hydrophobic surface: 176.169  Hydrophilic surface: 127.022
 
 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


MMs02231167
NCID-ZINC01570958