AURORAFEINCHEMIE-ZINC02534417

MMsINC code: MMs00453832

• Type: Tautomer
• Formula: C₇H₁₄N+
• SMILES: [NH3+]C1C2CC(C1)CC2
• InChI: InChI=1/C7H13N/c8-7-4-5-1-2-6(7)3-5/h5-7H,1-4,8H2/p+1/t5-,6+,7+/m1/s1

Potential Energy
Epot(MMFF94)=26.3853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.196 g/mol
• logS: -0.82838
• SlogP: 0.4169
• Reactive groups: 0

Topological Properties

• Globularity: 0.388509
• Sterimol/B1: 2.72415
• Sterimol/B2: 3.15467
• Sterimol/B3: 3.76725
• Sterimol/B4: 3.9202
• Sterimol/L: 8.64336

Surface and Volume Properties

• Accessible surface: 294.463
• Positive charged surface: 251.002
• Negative charged surface: 43.4613
• Volume: 129
• Hydrophobic surface: 230.057
• Hydrophilic surface: 64.406

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1