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PUBCHEM-ZINC05840769

 MMsINC code: MMs03410654
Type: Neutral
Formula: C8H15NO
SMILES:   O=C1CCCCCCC1N
InChI:   InChI=1/C8H15NO/c9-7-5-3-1-2-4-6-8(7)10/h7H,1-6,9H2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -1.27976  SlogP: 1.237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346071  Sterimol/B1: 2.29585  Sterimol/B2: 2.73442  Sterimol/B3: 3.86863
  Sterimol/B4: 5.69677  Sterimol/L: 8.91155 
 
 Surface and Volume Properties
  Accessible surface: 320.55  Positive charged surface: 233.573  Negative charged surface: 86.9765  Volume: 149.875
  Hydrophobic surface: 228.828  Hydrophilic surface: 91.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03410655
PUBCHEM-ZINC05840769