NCID-ZINC01692999

MMsINC code: MMs02324605

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

Potential Energy
Epot(MMFF94)=19.6484 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: 0.0976382
• Sterimol/B1: 2.73369
• Sterimol/B2: 3.01893
• Sterimol/B3: 3.55789
• Sterimol/B4: 4.08386
• Sterimol/L: 11.3624

Surface and Volume Properties

• Accessible surface: 355.983
• Positive charged surface: 298.71
• Negative charged surface: 57.2725
• Volume: 164.75
• Hydrophobic surface: 271.44
• Hydrophilic surface: 84.543

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