PUBCHEM-ZINC05442056

MMsINC code: MMs03269980

• Type: Ionized
• Formula: C₈H₁₈NO+
• SMILES: OC1CC[NH+](CC1)C(C)C
• InChI: InChI=1/C8H17NO/c1-7(2)9-5-3-8(10)4-6-9/h7-8,10H,3-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=14.2927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.238 g/mol
• logS: -0.4683
• SlogP: -0.5656
• Reactive groups: 0

Topological Properties

• Globularity: 0.134551
• Sterimol/B1: 2.39223
• Sterimol/B2: 2.55753
• Sterimol/B3: 3.16097
• Sterimol/B4: 4.88195
• Sterimol/L: 10.7659

Surface and Volume Properties

• Accessible surface: 348.833
• Positive charged surface: 280.394
• Negative charged surface: 68.4391
• Volume: 165.125
• Hydrophobic surface: 250.507
• Hydrophilic surface: 98.326

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