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MMsINC code: MMs02470969

Type: Tautomer
Formula: C₂₄H₁₈O₅

SMILES:

O1c2c(cccc2CC(O)=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccc1

InChI:

InChI=1/C24H18O5/c25-19(26)14-17-12-7-13-18-22(28)20(21(27)15-8-3-1-4-9-15)24(29-23(17)18)16-10-5-2-6-11-16/h1-13,24,28H,14H2,(H,25,26)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.64 kcal/mol

Physical Properties
Molecular Weight: 386.403 g/mol	logS: -5.64517	SlogP: 4.69487	Reactive groups: 1

Topological Properties
Globularity: 0.29131	Sterimol/B1: 2.46952	Sterimol/B2: 3.8073	Sterimol/B3: 6.17936
Sterimol/B4: 9.65793	Sterimol/L: 14.5709

Surface and Volume Properties
Accessible surface: 620.612	Positive charged surface: 338.568	Negative charged surface: 282.043	Volume: 358.875
Hydrophobic surface: 463.49	Hydrophilic surface: 157.122

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs02470968
NCID-ZINC05538648