AURORAFEINCHEMIE-ZINC02555279

MMsINC code: MMs00454664

• Type: Neutral
• 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-/m0/s1

Potential Energy
Epot(MMFF94)=27.3969 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: 0.502408
• Sterimol/B1: 2.47524
• Sterimol/B2: 3.00181
• Sterimol/B3: 4.39662
• Sterimol/B4: 4.51978
• Sterimol/L: 8.0998

Surface and Volume Properties

• Accessible surface: 296.267
• Positive charged surface: 252.93
• Negative charged surface: 43.3378
• Volume: 129.625
• Hydrophobic surface: 233.869
• Hydrophilic surface: 62.398

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