NCID-ZINC01765712

MMsINC code: MMs02369575

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: OC1CCCCC1[NH2+]C
• InChI: InChI=1/C7H15NO/c1-8-6-4-2-3-5-7(6)9/h6-9H,2-5H2,1H3/p+1/t6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=14.629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -0.08647
• SlogP: -0.5169
• Reactive groups: 0

Topological Properties

• Globularity: 0.177037
• Sterimol/B1: 2.88902
• Sterimol/B2: 3.04549
• Sterimol/B3: 3.6326
• Sterimol/B4: 3.96049
• Sterimol/L: 10.1696

Surface and Volume Properties

• Accessible surface: 325.728
• Positive charged surface: 291.128
• Negative charged surface: 34.6
• Volume: 147.125
• Hydrophobic surface: 239.707
• Hydrophilic surface: 86.021

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