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PUBCHEM-ZINC06037861

 MMsINC code: MMs03507937
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CC([NH2+]CC1C)(C)C
InChI:   InChI=1/C8H17NO/c1-6-5-9-8(2,3)4-7(6)10/h6-7,9-10H,4-5H2,1-3H3/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.53912  SlogP: -0.2709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251908  Sterimol/B1: 3.3751  Sterimol/B2: 3.38654  Sterimol/B3: 3.50476
  Sterimol/B4: 4.41433  Sterimol/L: 9.99577 
 
 Surface and Volume Properties
  Accessible surface: 342.612  Positive charged surface: 270.463  Negative charged surface: 72.1493  Volume: 164.75
  Hydrophobic surface: 219.847  Hydrophilic surface: 122.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03507936
PUBCHEM-ZINC06037861