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MMsINC code: MMs01729819

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1C=C(\C=C\C(O)=O)C(=O)c2c1cc(cc2)C

InChI:

InChI=1/C13H10O4/c1-8-2-4-10-11(6-8)17-7-9(13(10)16)3-5-12(14)15/h2-7H,1H3,(H,14,15)/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9007 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.46696	SlogP: 2.09482	Reactive groups: 1

Topological Properties
Globularity: 0.00422822	Sterimol/B1: 2.09817	Sterimol/B2: 2.51289	Sterimol/B3: 2.93065
Sterimol/B4: 4.90826	Sterimol/L: 15.4948

Surface and Volume Properties
Accessible surface: 433.817	Positive charged surface: 215.282	Negative charged surface: 218.535	Volume: 212
Hydrophobic surface: 295.579	Hydrophilic surface: 138.238

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

MMs01729820
IBS-ZINC00095996