MMsINC Database Search


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MMsINC code: MMs00087912

Type: Tautomer
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(\O)/c1ccccc1O

InChI:

InChI=1/C16H14O4/c1-20-12-8-6-11(7-9-12)15(18)10-16(19)13-4-2-3-5-14(13)17/h2-10,17,19H,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3616 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.32602	SlogP: 3.1826	Reactive groups: 1

Topological Properties
Globularity: 0.0645441	Sterimol/B1: 3.56749	Sterimol/B2: 3.96333	Sterimol/B3: 4.32083
Sterimol/B4: 4.74512	Sterimol/L: 15.663

Surface and Volume Properties
Accessible surface: 499.211	Positive charged surface: 311.827	Negative charged surface: 187.384	Volume: 255.875
Hydrophobic surface: 390.355	Hydrophilic surface: 108.856

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00087909
ASINEX-ZINC00187302