MMsINC Database Search


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MMsINC code: MMs02388155

Type: Neutral
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)=121.29 kcal/mol

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

Topological Properties
Globularity: 0.0185865	Sterimol/B1: 3.01107	Sterimol/B2: 3.15151	Sterimol/B3: 3.31599
Sterimol/B4: 6.80867	Sterimol/L: 21.0943

Surface and Volume Properties
Accessible surface: 629.76	Positive charged surface: 335.194	Negative charged surface: 294.565	Volume: 336.875
Hydrophobic surface: 503.143	Hydrophilic surface: 126.617

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

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Ions/Tautomers related molecules

MMs02388156 NCID-ZINC04430267	MMs02388158 NCID-ZINC04430267	MMs02388157 NCID-ZINC04430267
MMs02388159 NCID-ZINC04430267