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PUBCHEM-ZINC05515798

 MMsINC code: MMs03294815
Type: Neutral
Formula: C8H15NO
SMILES:   O=C(N1CCCCC1C)C
InChI:   InChI=1/C8H15NO/c1-7-5-3-4-6-9(7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.74584  SlogP: 1.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171092  Sterimol/B1: 2.18897  Sterimol/B2: 2.94073  Sterimol/B3: 3.01633
  Sterimol/B4: 6.70201  Sterimol/L: 9.61958 
 
 Surface and Volume Properties
  Accessible surface: 331.199  Positive charged surface: 252.285  Negative charged surface: 78.9146  Volume: 154.25
  Hydrophobic surface: 286.734  Hydrophilic surface: 44.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.