MMsINC Database Search


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MMsINC code: MMs02388414

Type: Tautomer
Formula: C₁₆H₁₄O₄

SMILES:

O(C)c1ccccc1C(=O)\C=C(/O)\c1ccccc1O

InChI:

InChI=1/C16H14O4/c1-20-16-9-5-3-7-12(16)15(19)10-14(18)11-6-2-4-8-13(11)17/h2-10,17-18H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.607 kcal/mol

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

Topological Properties
Globularity: 0.0437964	Sterimol/B1: 2.55466	Sterimol/B2: 2.86962	Sterimol/B3: 3.77886
Sterimol/B4: 7.00493	Sterimol/L: 14.8646

Surface and Volume Properties
Accessible surface: 510.583	Positive charged surface: 322.077	Negative charged surface: 188.505	Volume: 258.875
Hydrophobic surface: 404.036	Hydrophilic surface: 106.547

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:

MMs02388413
NCID-ZINC04430743