PUBCHEM-ZINC00403410

MMsINC code: MMs02676510

• Type: Ionized
• Formula: C₉H₇O₂-
• SMILES: O=C([O-])c1cc(ccc1)C=C
• InChI: InChI=1/C9H8O2/c1-2-7-4-3-5-8(6-7)9(10)11/h2-6H,1H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=32.0748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.153 g/mol
• logS: -2.71142
• SlogP: 0.6931
• Reactive groups: 0

Topological Properties

• Globularity: 0.0145392
• Sterimol/B1: 2.097
• Sterimol/B2: 2.56922
• Sterimol/B3: 3.90758
• Sterimol/B4: 4.76796
• Sterimol/L: 11.4617

Surface and Volume Properties

• Accessible surface: 332.663
• Positive charged surface: 146.45
• Negative charged surface: 186.213
• Volume: 146.75
• Hydrophobic surface: 206.928
• Hydrophilic surface: 125.735

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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