NCID-ZINC01584441

MMsINC code: MMs02241104

• Type: Ionized
• Formula: C₇H₁₂NO+
• SMILES: O=C1C2[NH2+]C(CC1)CC2
• InChI: InChI=1/C7H11NO/c9-7-4-2-5-1-3-6(7)8-5/h5-6,8H,1-4H2/p+1/t5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=31.1404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.179 g/mol
• logS: -0.44935
• SlogP: -0.5563
• Reactive groups: 0

Topological Properties

• Globularity: 0.574893
• Sterimol/B1: 2.43286
• Sterimol/B2: 2.75897
• Sterimol/B3: 4.25347
• Sterimol/B4: 5.16946
• Sterimol/L: 8.12428

Surface and Volume Properties

• Accessible surface: 298.647
• Positive charged surface: 226.749
• Negative charged surface: 71.8975
• Volume: 130.375
• Hydrophobic surface: 213.081
• Hydrophilic surface: 85.566

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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