MMsINC Database Search


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MMsINC code: MMs01725789

Type: Ionized
Formula: C₂₀H₁₃O₃-

SMILES:

O=C(CCC(=O)[O-])c1cc-2c(-c3c4c-2cccc4ccc3)cc1

InChI:

InChI=1/C20H14O3/c21-18(9-10-19(22)23)13-7-8-14-15-5-1-3-12-4-2-6-16(20(12)15)17(14)11-13/h1-8,11H,9-10H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0289 kcal/mol

Physical Properties
Molecular Weight: 301.321 g/mol	logS: -6.79506	SlogP: 3.2	Reactive groups: 0

Topological Properties
Globularity: 0.00531917	Sterimol/B1: 2.37547	Sterimol/B2: 2.3818	Sterimol/B3: 2.58381
Sterimol/B4: 7.35244	Sterimol/L: 17.3903

Surface and Volume Properties
Accessible surface: 530.329	Positive charged surface: 247.095	Negative charged surface: 249.834	Volume: 288.125
Hydrophobic surface: 399.798	Hydrophilic surface: 130.531

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

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Parent related molecule:

MMs01725788
FDA-ZINC02036732