MMsINC Database Search


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MMsINC code: MMs02388159

Type: Tautomer
Formula: C₂₂H₁₆O₅

SMILES:

O(C(=O)c1ccccc1)c1cc(O)c(cc1)C(=O)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C22H16O5/c23-19(15-7-3-1-4-8-15)14-21(25)18-12-11-17(13-20(18)24)27-22(26)16-9-5-2-6-10-16/h1-14,23-24H/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.953 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -5.3897	SlogP: 4.3932	Reactive groups: 1

Topological Properties
Globularity: 0.0420583	Sterimol/B1: 2.38301	Sterimol/B2: 3.36087	Sterimol/B3: 3.94744
Sterimol/B4: 6.76587	Sterimol/L: 19.7422

Surface and Volume Properties
Accessible surface: 629.647	Positive charged surface: 348.434	Negative charged surface: 281.212	Volume: 338.125
Hydrophobic surface: 503.515	Hydrophilic surface: 126.132

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:

MMs02388155
NCID-ZINC04430267