ACROSORGANICS-ZINC01750961

MMsINC code: MMs00011830

• Type: Neutral
• Formula: C₉H₉N
• SMILES: n1(c2c(cccc2)cc1)C
• InChI: InChI=1/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3

Potential Energy
Epot(MMFF94)=23.1854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.178 g/mol
• logS: -1.56879
• SlogP: 2.5375
• Reactive groups: 0

Topological Properties

• Globularity: 0.0186473
• Sterimol/B1: 2.10184
• Sterimol/B2: 2.51313
• Sterimol/B3: 2.85172
• Sterimol/B4: 5.57947
• Sterimol/L: 10.1053

Surface and Volume Properties

• Accessible surface: 323.382
• Positive charged surface: 197.267
• Negative charged surface: 120.552
• Volume: 143.625
• Hydrophobic surface: 303.275
• Hydrophilic surface: 20.107

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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