PUBCHEM-ZINC03634757

MMsINC code: MMs03029085

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OC1C(C)(C)C([NH3+])C1(C)C
• InChI: InChI=1/C8H17NO/c1-7(2)5(9)8(3,4)6(7)10/h5-6,10H,9H2,1-4H3/p+1/t5-,6+

Potential Energy
Epot(MMFF94)=26.8563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.41443
• SlogP: 0.0238
• Reactive groups: 0

Topological Properties

• Globularity: 0.528106
• Sterimol/B1: 2.43073
• Sterimol/B2: 2.79141
• Sterimol/B3: 4.60324
• Sterimol/B4: 4.69498
• Sterimol/L: 8.58828

Surface and Volume Properties

• Accessible surface: 341.162
• Positive charged surface: 236.878
• Negative charged surface: 82.1487
• Volume: 164.5
• Hydrophobic surface: 192.256
• Hydrophilic surface: 148.906

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1