MMsINC Database Search


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MMsINC code: MMs02388157

Type: Tautomer
Formula: C₂₂H₁₆O₅

SMILES:

O(C(=O)c1ccccc1)c1cc(O)c(cc1)C(=O)CC(=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/h1-13,24H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.68 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -5.42307	SlogP: 4.0671	Reactive groups: 0

Topological Properties
Globularity: 0.0226353	Sterimol/B1: 3.18231	Sterimol/B2: 3.3712	Sterimol/B3: 3.67671
Sterimol/B4: 6.36636	Sterimol/L: 21.3548

Surface and Volume Properties
Accessible surface: 633.206	Positive charged surface: 342.268	Negative charged surface: 290.938	Volume: 337.5
Hydrophobic surface: 504.109	Hydrophilic surface: 129.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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