MMsINC Database Search


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MMsINC code: MMs03938891

Type: Tautomer
Formula: C₂₃H₁₈O₅

SMILES:

O(C(=O)c1ccccc1)c1cc(OC)ccc1C(=O)\C=C(/O)\c1ccccc1

InChI:

InChI=1/C23H18O5/c1-27-18-12-13-19(21(25)15-20(24)16-8-4-2-5-9-16)22(14-18)28-23(26)17-10-6-3-7-11-17/h2-15,24H,1H3/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.65 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -5.80203	SlogP: 4.6962	Reactive groups: 1

Topological Properties
Globularity: 0.0491843	Sterimol/B1: 2.36398	Sterimol/B2: 3.71875	Sterimol/B3: 3.75968
Sterimol/B4: 12.7915	Sterimol/L: 16.0241

Surface and Volume Properties
Accessible surface: 653.103	Positive charged surface: 373.863	Negative charged surface: 279.24	Volume: 354.625
Hydrophobic surface: 569.708	Hydrophilic surface: 83.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03938887
SPECS-ZINC04473151