MMsINC Database Search


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MMsINC code: MMs01756034

Type: Neutral
Formula: C₂₄H₁₈O₆

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OCc1ccc(cc1)C(OC)=O)c2

InChI:

InChI=1/C24H18O6/c1-28-24(27)17-9-7-15(8-10-17)14-29-18-11-19(25)23-20(26)13-21(30-22(23)12-18)16-5-3-2-4-6-16/h2-13,25H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.826 kcal/mol

Physical Properties
Molecular Weight: 402.402 g/mol	logS: -6.38655	SlogP: 4.6404	Reactive groups: 1

Topological Properties
Globularity: 0.0214511	Sterimol/B1: 2.91237	Sterimol/B2: 3.74906	Sterimol/B3: 4.4724
Sterimol/B4: 7.98565	Sterimol/L: 22.1258

Surface and Volume Properties
Accessible surface: 681.838	Positive charged surface: 410.039	Negative charged surface: 271.799	Volume: 371
Hydrophobic surface: 552.064	Hydrophilic surface: 129.774

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

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Ions/Tautomers related molecules: no related molecules available.