MMsINC Database Search


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MMsINC code: MMs03095742

Type: Tautomer
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cccc2)C(=O)/C(=C(\O)/c2ccccc2)/C1C

InChI:

InChI=1/C17H14O3/c1-11-15(16(18)12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,18H,1H3/b16-15+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7184 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.17361	SlogP: 3.6195	Reactive groups: 1

Topological Properties
Globularity: 0.0818937	Sterimol/B1: 2.14269	Sterimol/B2: 3.22545	Sterimol/B3: 3.77771
Sterimol/B4: 7.99645	Sterimol/L: 13.6836

Surface and Volume Properties
Accessible surface: 480.371	Positive charged surface: 290.482	Negative charged surface: 189.889	Volume: 255.25
Hydrophobic surface: 410.275	Hydrophilic surface: 70.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03095740
PUBCHEM-ZINC04169950