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NCID-ZINC01587883

 MMsINC code: MMs02243574
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(N)CC(C)(C)C
InChI:   InChI=1/C6H13NO/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -1.62389  SlogP: 0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322162  Sterimol/B1: 2.29609  Sterimol/B2: 2.37479  Sterimol/B3: 3.99489
  Sterimol/B4: 4.87444  Sterimol/L: 9.3699 
 
 Surface and Volume Properties
  Accessible surface: 303.306  Positive charged surface: 215.694  Negative charged surface: 87.6118  Volume: 129.875
  Hydrophobic surface: 154.169  Hydrophilic surface: 149.137
 
 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.