PUBCHEM-ZINC05157391

MMsINC code: MMs03213846

• Type: Neutral
• Formula: C₇H₆O
• SMILES: O=C1C=CC(C=C1)=C
• InChI: InChI=1/C7H6O/c1-6-2-4-7(8)5-3-6/h2-5H,1H2

Potential Energy
Epot(MMFF94)=18.1835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 106.124 g/mol
• logS: -1.90164
• SlogP: 1.2377
• Reactive groups: 1

Topological Properties

• Globularity: 3.03462e-06
• Sterimol/B1: 2.09839
• Sterimol/B2: 2.10173
• Sterimol/B3: 3.6928
• Sterimol/B4: 3.69391
• Sterimol/L: 9.21757

Surface and Volume Properties

• Accessible surface: 276.162
• Positive charged surface: 126.137
• Negative charged surface: 144.49
• Volume: 111.875
• Hydrophobic surface: 190.848
• Hydrophilic surface: 85.314

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