ACROSORGANICS-ZINC02015538

MMsINC code: MMs00012334

• Type: Neutral
• Formula: C₇H₁₇N
• SMILES: NC(CCCCC)C
• InChI: InChI=1/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=-2.695 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.22 g/mol
• logS: -1.68375
• SlogP: 1.9139
• Reactive groups: 0

Topological Properties

• Globularity: 0.079498
• Sterimol/B1: 2.57276
• Sterimol/B2: 2.87454
• Sterimol/B3: 3.11467
• Sterimol/B4: 3.7659
• Sterimol/L: 12.2266

Surface and Volume Properties

• Accessible surface: 346.698
• Positive charged surface: 270.747
• Negative charged surface: 75.9513
• Volume: 148.25
• Hydrophobic surface: 250.152
• Hydrophilic surface: 96.546

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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