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PUBCHEM-ZINC05133718

 MMsINC code: MMs03208634
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N)C1CCCCCC1
InChI:   InChI=1/C8H15NO/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -2.23884  SlogP: 1.4421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18363  Sterimol/B1: 2.39683  Sterimol/B2: 3.11114  Sterimol/B3: 3.55425
  Sterimol/B4: 4.87803  Sterimol/L: 10.1591 
 
 Surface and Volume Properties
  Accessible surface: 327.43  Positive charged surface: 245.396  Negative charged surface: 82.0338  Volume: 149.75
  Hydrophobic surface: 229.644  Hydrophilic surface: 97.786
 
 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.