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MMsINC code: MMs01729820

Type: Ionized
Formula: C₁₃H₉O₄-

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)/p-1/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4791 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -3.72741	SlogP: 0.76012	Reactive groups: 1

Topological Properties
Globularity: 0.0128795	Sterimol/B1: 2.50451	Sterimol/B2: 2.50774	Sterimol/B3: 3.05651
Sterimol/B4: 4.73804	Sterimol/L: 15.1029

Surface and Volume Properties
Accessible surface: 433.054	Positive charged surface: 205.751	Negative charged surface: 227.303	Volume: 209.5
Hydrophobic surface: 287.312	Hydrophilic surface: 145.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01729819
IBS-ZINC00095996