PUBCHEM-ZINC05112455

MMsINC code: MMs03200905

• Type: Neutral
• Formula: C₆H₄O
• SMILES: o1cccc1C#C
• InChI: InChI=1/C6H4O/c1-2-6-4-3-5-7-6/h1,3-5H

Potential Energy
Epot(MMFF94)=9.26331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 92.097 g/mol
• logS: -2.02866
• SlogP: 1.26091
• Reactive groups: 0

Topological Properties

• Globularity: 3.24774e-07
• Sterimol/B1: 2.09748
• Sterimol/B2: 2.09758
• Sterimol/B3: 2.83618
• Sterimol/B4: 3.6286
• Sterimol/L: 9.64343

Surface and Volume Properties

• Accessible surface: 272.121
• Positive charged surface: 97.0894
• Negative charged surface: 175.032
• Volume: 97
• Hydrophobic surface: 259.019
• Hydrophilic surface: 13.102

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