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NCID-ZINC05049141

 MMsINC code: MMs02433043
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-/m0/s1

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Potential Energy
Epot(MMFF94)=49.0498 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: 0.281168  Sterimol/B1: 2.90369  Sterimol/B2: 3.12012  Sterimol/B3: 3.54821
  Sterimol/B4: 5.28926  Sterimol/L: 9.31252 
 
 Surface and Volume Properties
  Accessible surface: 320.836  Positive charged surface: 231.912  Negative charged surface: 88.9247  Volume: 150.25
  Hydrophobic surface: 232.766  Hydrophilic surface: 88.07
 
 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


MMs02433044
NCID-ZINC05049141