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NCID-ZINC01601243

 MMsINC code: MMs02254208
Type: Ionized
Formula: C8H18NO+
SMILES:   OC1CCCCC1([NH2+]C)C
InChI:   InChI=1/C8H17NO/c1-8(9-2)6-4-3-5-7(8)10/h7,9-10H,3-6H2,1-2H3/p+1/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=22.9843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.41368  SlogP: -0.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351242  Sterimol/B1: 2.06268  Sterimol/B2: 3.53523  Sterimol/B3: 4.09137
  Sterimol/B4: 4.87453  Sterimol/L: 10.0739 
 
 Surface and Volume Properties
  Accessible surface: 337.846  Positive charged surface: 289.893  Negative charged surface: 47.9527  Volume: 165.375
  Hydrophobic surface: 245.663  Hydrophilic surface: 92.183
 
 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:


MMs02254207
NCID-ZINC01601243