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NCID-ZINC01641282

 MMsINC code: MMs02283264
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(N)C(C(C)C)CC
InChI:   InChI=1/C7H15NO/c1-4-6(5(2)3)7(8)9/h5-6H,4H2,1-3H3,(H2,8,9)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.82566  SlogP: 1.1539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265695  Sterimol/B1: 2.16687  Sterimol/B2: 2.5036  Sterimol/B3: 3.80756
  Sterimol/B4: 5.4554  Sterimol/L: 8.68927 
 
 Surface and Volume Properties
  Accessible surface: 319.158  Positive charged surface: 224.157  Negative charged surface: 95.0016  Volume: 145
  Hydrophobic surface: 179.056  Hydrophilic surface: 140.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.