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OAKWOOD-ZINC04299075

 MMsINC code: MMs02552637
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CC([NH2+]C(C1)C)(C)C
InChI:   InChI=1/C8H17NO/c1-6-4-7(10)5-8(2,3)9-6/h6-7,9-10H,4-5H2,1-3H3/p+1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=15.3577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.66456  SlogP: -0.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350183  Sterimol/B1: 2.56362  Sterimol/B2: 3.39823  Sterimol/B3: 3.47005
  Sterimol/B4: 5.48378  Sterimol/L: 9.64898 
 
 Surface and Volume Properties
  Accessible surface: 342.927  Positive charged surface: 272.19  Negative charged surface: 70.737  Volume: 164
  Hydrophobic surface: 236.383  Hydrophilic surface: 106.544
 
 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:


MMs02552636
OAKWOOD-ZINC04299075