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MMsINC code: MMs02176121

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

OC(=O)c1cc(C(O)=O)c(cc1C)C

InChI:

InChI=1/C10H10O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1811 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -2.27152	SlogP: 1.69984	Reactive groups: 0

Topological Properties
Globularity: 0.0232	Sterimol/B1: 2.49562	Sterimol/B2: 2.50419	Sterimol/B3: 2.5218
Sterimol/B4: 6.01598	Sterimol/L: 10.5607

Surface and Volume Properties
Accessible surface: 369.51	Positive charged surface: 224.191	Negative charged surface: 145.319	Volume: 175.625
Hydrophobic surface: 200.539	Hydrophilic surface: 168.971

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02176122
MDPI-ZINC01759739