PUBCHEM-ZINC05112612

MMsINC code: MMs03201044

• 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)=23.9305 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: 0.00296915
• Sterimol/B1: 2.097
• Sterimol/B2: 2.23247
• Sterimol/B3: 3.32619
• Sterimol/B4: 3.6104
• Sterimol/L: 11.0522

Surface and Volume Properties

• Accessible surface: 303.362
• Positive charged surface: 160.121
• Negative charged surface: 143.241
• Volume: 118
• Hydrophobic surface: 141.768
• Hydrophilic surface: 161.594

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