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PUBCHEM-ZINC06046645

 MMsINC code: MMs03512933
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(NCC)C1CCCC1
InChI:   InChI=1/C8H15NO/c1-2-9-8(10)7-5-3-4-6-7/h7H,2-6H2,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -1.42962  SlogP: 1.3127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746659  Sterimol/B1: 2.87558  Sterimol/B2: 2.97564  Sterimol/B3: 3.02808
  Sterimol/B4: 4.03373  Sterimol/L: 11.9468 
 
 Surface and Volume Properties
  Accessible surface: 357.795  Positive charged surface: 277.597  Negative charged surface: 80.1986  Volume: 157.25
  Hydrophobic surface: 297.241  Hydrophilic surface: 60.554
 
 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.