ACROSORGANICS-ZINC01680027

MMsINC code: MMs00010703

• Type: Neutral
• Formula: C₇H₉N
• SMILES: n1cc(C)c(cc1)C
• InChI: InChI=1/C7H9N/c1-6-3-4-8-5-7(6)2/h3-5H,1-2H3

Potential Energy
Epot(MMFF94)=28.4925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -0.76113
• SlogP: 1.69844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638716
• Sterimol/B1: 2.10141
• Sterimol/B2: 2.29747
• Sterimol/B3: 2.51211
• Sterimol/B4: 6.07386
• Sterimol/L: 8.73618

Surface and Volume Properties

• Accessible surface: 292.761
• Positive charged surface: 206.221
• Negative charged surface: 86.5394
• Volume: 122.875
• Hydrophobic surface: 275.683
• Hydrophilic surface: 17.078

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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