ACROSORGANICS-ZINC02146723

MMsINC code: MMs00012933

• Type: Neutral
• Formula: C₇H₁₈N+
• SMILES: [NH3+]C(C(C)C)C(C)C
• InChI: InChI=1/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=12.194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.228 g/mol
• logS: -0.71901
• SlogP: 0.9089
• Reactive groups: 0

Topological Properties

• Globularity: 0.26671
• Sterimol/B1: 2.22318
• Sterimol/B2: 3.03708
• Sterimol/B3: 3.68299
• Sterimol/B4: 5.29008
• Sterimol/L: 9.71741

Surface and Volume Properties

• Accessible surface: 325.444
• Positive charged surface: 256.328
• Negative charged surface: 69.1162
• Volume: 150.75
• Hydrophobic surface: 211.226
• Hydrophilic surface: 114.218

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