PUBCHEM-ZINC05112615

MMsINC code: MMs03201046

• Type: Neutral
• Formula: C₆H₆O₃
• SMILES: OC(=O)\C=C\C=C/C=O
• InChI: InChI=1/C6H6O3/c7-5-3-1-2-4-6(8)9/h1-5H,(H,8,9)/b3-1+,4-2+

Potential Energy
Epot(MMFF94)=4.99605 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.111 g/mol
• logS: -0.63057
• SlogP: 0.3823
• Reactive groups: 1

Topological Properties

• Globularity: 1.52575e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09784
• Sterimol/B3: 2.69429
• Sterimol/B4: 3.45948
• Sterimol/L: 12.17

Surface and Volume Properties

• Accessible surface: 308.805
• Positive charged surface: 156.712
• Negative charged surface: 152.093
• Volume: 119.625
• Hydrophobic surface: 137.785
• Hydrophilic surface: 171.02

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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