MMsINC Database Search


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MMsINC code: MMs01872723

Type: Neutral
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)=126.099 kcal/mol

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

Topological Properties
Globularity: 0.00445866	Sterimol/B1: 1.969	Sterimol/B2: 2.40735	Sterimol/B3: 2.51041
Sterimol/B4: 7.57266	Sterimol/L: 18.2136

Surface and Volume Properties
Accessible surface: 607.596	Positive charged surface: 388.903	Negative charged surface: 208.644	Volume: 329.5
Hydrophobic surface: 502.387	Hydrophilic surface: 105.209

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

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Ions/Tautomers related molecules

MMs01872727 IBS-ZINC03984266	MMs01872726 IBS-ZINC03984266	MMs01872725 IBS-ZINC03984266
MMs01872724 IBS-ZINC03984266