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NCID-ZINC04982854

 MMsINC code: MMs02423426
Type: Neutral
Formula: C8H17NO
SMILES:   OCC1N(CC1)C(C)(C)C
InChI:   InChI=1/C8H17NO/c1-8(2,3)9-5-4-7(9)6-10/h7,10H,4-6H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.61813  SlogP: 0.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302765  Sterimol/B1: 2.12177  Sterimol/B2: 3.58767  Sterimol/B3: 3.90012
  Sterimol/B4: 4.84532  Sterimol/L: 9.606 
 
 Surface and Volume Properties
  Accessible surface: 341.37  Positive charged surface: 199.076  Negative charged surface: 62.8072  Volume: 161.125
  Hydrophobic surface: 236.52  Hydrophilic surface: 104.85
 
 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


MMs02423427
NCID-ZINC04982854