MMsINC Database Search


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MMsINC code: MMs01872727

Type: Tautomer
Formula: C₂₁H₁₈O₅

SMILES:

O(C)c1cc(ccc1OC)/C(/O)=C/C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C21H18O5/c1-25-19-10-8-14(11-20(19)26-2)17(22)12-18(23)16-9-7-13-5-3-4-6-15(13)21(16)24/h3-12,22,24H,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.646 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.25428	SlogP: 4.3444	Reactive groups: 1

Topological Properties
Globularity: 0.0841141	Sterimol/B1: 2.27571	Sterimol/B2: 2.63911	Sterimol/B3: 5.42677
Sterimol/B4: 8.78639	Sterimol/L: 16.7177

Surface and Volume Properties
Accessible surface: 604.503	Positive charged surface: 399.465	Negative charged surface: 194.657	Volume: 328
Hydrophobic surface: 496.724	Hydrophilic surface: 107.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs01872723
IBS-ZINC03984266