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NCID-ZINC04416061

 MMsINC code: MMs02385995
Type: Ionized
Formula: C8H18NO+
SMILES:   OC(C)(C)C1[NH2+]CCCC1
InChI:   InChI=1/C8H17NO/c1-8(2,10)7-5-3-4-6-9-7/h7,9-10H,3-6H2,1-2H3/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.238 g/mol  logS: -0.53912  SlogP: -0.1268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173057  Sterimol/B1: 2.49072  Sterimol/B2: 2.57199  Sterimol/B3: 3.83046
  Sterimol/B4: 4.80056  Sterimol/L: 10.2086 
 
 Surface and Volume Properties
  Accessible surface: 345.584  Positive charged surface: 287.293  Negative charged surface: 58.2906  Volume: 163.75
  Hydrophobic surface: 256.515  Hydrophilic surface: 89.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02385994
NCID-ZINC04416061