ALFAAESAR-ZINC02149788

MMsINC code: MMs00022614

• Type: Neutral
• Formula: C₈H₆O
• SMILES: Oc1cc(ccc1)C#C
• InChI: InChI=1/C8H6O/c1-2-7-4-3-5-8(9)6-7/h1,3-6,9H

Potential Energy
Epot(MMFF94)=18.3036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.135 g/mol
• logS: -1.91514
• SlogP: 1.37351
• Reactive groups: 0

Topological Properties

• Globularity: 0.00794265
• Sterimol/B1: 2.10736
• Sterimol/B2: 2.27746
• Sterimol/B3: 3.13414
• Sterimol/B4: 4.53002
• Sterimol/L: 10.3511

Surface and Volume Properties

• Accessible surface: 313.619
• Positive charged surface: 144.004
• Negative charged surface: 169.614
• Volume: 124.125
• Hydrophobic surface: 262.106
• Hydrophilic surface: 51.513

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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