ACROSORGANICS-ZINC01577183

MMsINC code: MMs00009423

• Type: Neutral
• Formula: C₇H₉N
• SMILES: n1cccc(C)c1C
• InChI: InChI=1/C7H9N/c1-6-4-3-5-8-7(6)2/h3-5H,1-2H3

Potential Energy
Epot(MMFF94)=29.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -0.6006
• SlogP: 1.69844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0560764
• Sterimol/B1: 2.10147
• Sterimol/B2: 2.41684
• Sterimol/B3: 2.51206
• Sterimol/B4: 5.31968
• Sterimol/L: 8.54326

Surface and Volume Properties

• Accessible surface: 292.387
• Positive charged surface: 193.754
• Negative charged surface: 98.6335
• Volume: 120
• Hydrophobic surface: 279.965
• Hydrophilic surface: 12.422

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