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NCID-ZINC00394088

 MMsINC code: MMs02215147
Type: Neutral
Formula: C6H13NO
SMILES:   O=C(N)C(CC)CC
InChI:   InChI=1/C6H13NO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.61674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.176 g/mol  logS: -1.31044  SlogP: 0.9079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190163  Sterimol/B1: 2.68651  Sterimol/B2: 2.69024  Sterimol/B3: 3.10545
  Sterimol/B4: 5.67875  Sterimol/L: 8.95135 
 
 Surface and Volume Properties
  Accessible surface: 306.071  Positive charged surface: 219.168  Negative charged surface: 86.9031  Volume: 129.5
  Hydrophobic surface: 171.86  Hydrophilic surface: 134.211
 
 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.