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MMsINC code: MMs01729817

Type: Neutral
Formula: C₁₃H₁₀O₄

SMILES:

O1C=C(\C=C\C(O)=O)C(=O)c2cc(ccc12)C

InChI:

InChI=1/C13H10O4/c1-8-2-4-11-10(6-8)13(16)9(7-17-11)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)=52.6797 kcal/mol

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

Topological Properties
Globularity: 0.00433609	Sterimol/B1: 2.10006	Sterimol/B2: 2.51214	Sterimol/B3: 2.85116
Sterimol/B4: 5.43552	Sterimol/L: 15.4033

Surface and Volume Properties
Accessible surface: 434.434	Positive charged surface: 215.218	Negative charged surface: 219.216	Volume: 211.125
Hydrophobic surface: 296.035	Hydrophilic surface: 138.399

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

MMs01729818
IBS-ZINC00095991