NCID-ZINC01580300

MMsINC code: MMs02237919

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC(C)C1[NH2+]CCCC1
• InChI: InChI=1/C7H15NO/c1-6(9)7-4-2-3-5-8-7/h6-9H,2-5H2,1H3/p+1/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=10.5693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.21191
• SlogP: -0.5169
• Reactive groups: 0

Topological Properties

• Globularity: 0.192321
• Sterimol/B1: 2.56746
• Sterimol/B2: 3.48577
• Sterimol/B3: 3.83814
• Sterimol/B4: 4.11256
• Sterimol/L: 10.2876

Surface and Volume Properties

• Accessible surface: 326.954
• Positive charged surface: 277.057
• Negative charged surface: 49.8969
• Volume: 146.5
• Hydrophobic surface: 241.821
• Hydrophilic surface: 85.133

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