ACROSORGANICS-ZINC01486612

MMsINC code: MMs00008788

• Type: Tautomer
• Formula: C₇H₁₆N+
• SMILES: [NH2+](C)C1CCCCC1
• InChI: InChI=1/C7H15N/c1-8-7-5-3-2-4-6-7/h7-8H,2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=5.90313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.212 g/mol
• logS: -0.80423
• SlogP: 0.5123
• Reactive groups: 0

Topological Properties

• Globularity: 0.150202
• Sterimol/B1: 2.67416
• Sterimol/B2: 3.06918
• Sterimol/B3: 3.5424
• Sterimol/B4: 4.07618
• Sterimol/L: 10.2523

Surface and Volume Properties

• Accessible surface: 320.852
• Positive charged surface: 288.136
• Negative charged surface: 32.716
• Volume: 139.25
• Hydrophobic surface: 266.97
• Hydrophilic surface: 53.882

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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