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MMsINC code: MMs02128045

Type: Neutral
Formula: C₁₂H₁₀O₄

SMILES:

O1C=C(C(O)=O)C(=O)c2c1cc(cc2C)C

InChI:

InChI=1/C12H10O4/c1-6-3-7(2)10-9(4-6)16-5-8(11(10)13)12(14)15/h3-5H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6208 kcal/mol

Physical Properties
Molecular Weight: 218.208 g/mol	logS: -3.43506	SlogP: 1.84704	Reactive groups: 1

Topological Properties
Globularity: 0.0145111	Sterimol/B1: 2.50614	Sterimol/B2: 2.51266	Sterimol/B3: 3.00969
Sterimol/B4: 5.76301	Sterimol/L: 13.1702

Surface and Volume Properties
Accessible surface: 400.78	Positive charged surface: 227.269	Negative charged surface: 173.511	Volume: 196.25
Hydrophobic surface: 283.963	Hydrophilic surface: 116.817

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

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Ions/Tautomers related molecules

MMs02128046
MAYBRIDGE-ZINC00075972