ACROSORGANICS-ZINC01690430

MMsINC code: MMs00011070

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

Potential Energy
Epot(MMFF94)=22.9705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.156 g/mol
• logS: -0.44768
• SlogP: 1.69844
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419656
• Sterimol/B1: 2.51198
• Sterimol/B2: 2.51536
• Sterimol/B3: 2.54929
• Sterimol/B4: 4.61746
• Sterimol/L: 9.48814

Surface and Volume Properties

• Accessible surface: 294.161
• Positive charged surface: 209.493
• Negative charged surface: 84.6679
• Volume: 122.125
• Hydrophobic surface: 279.019
• Hydrophilic surface: 15.142

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