MMsINC Database Search


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MMsINC code: MMs00755228

Type: Tautomer
Formula: C₁₃H₁₀O₄

SMILES:

o1cccc1C(=O)CC(=O)c1ccccc1O

InChI:

InChI=1/C13H10O4/c14-10-5-2-1-4-9(10)11(15)8-12(16)13-6-3-7-17-13/h1-7,14H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1651 kcal/mol

Physical Properties
Molecular Weight: 230.219 g/mol	logS: -3.06058	SlogP: 2.4409	Reactive groups: 0

Topological Properties
Globularity: 0.00644308	Sterimol/B1: 2.35934	Sterimol/B2: 2.38898	Sterimol/B3: 2.55825
Sterimol/B4: 5.89437	Sterimol/L: 14.8249

Surface and Volume Properties
Accessible surface: 437.941	Positive charged surface: 231.453	Negative charged surface: 206.488	Volume: 209.625
Hydrophobic surface: 333.758	Hydrophilic surface: 104.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00755227
CHEMBRIDGE-ZINC03876304