ACROSORGANICS-ZINC01574400

MMsINC code: MMs00009322

• Type: Neutral
• Formula: C₆H₉N
• SMILES: [nH]1cc(cc1C)C
• InChI: InChI=1/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3

Potential Energy
Epot(MMFF94)=7.98705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 95.145 g/mol
• logS: -0.30196
• SlogP: 1.63154
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451382
• Sterimol/B1: 2.51187
• Sterimol/B2: 2.5148
• Sterimol/B3: 2.90314
• Sterimol/B4: 4.11475
• Sterimol/L: 9.29712

Surface and Volume Properties

• Accessible surface: 284.656
• Positive charged surface: 182.674
• Negative charged surface: 101.982
• Volume: 112.125
• Hydrophobic surface: 228.856
• Hydrophilic surface: 55.8

Pharmacophoric Properties

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