MMsINC Database Search


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MMsINC code: MMs02774905

Type: Neutral
Formula: C₂₄H₁₆O₆

SMILES:

O1c2c(C=C(C(OCc3cc(ccc3)C(Oc3ccccc3)=O)=O)C1=O)cccc2

InChI:

InChI=1/C24H16O6/c25-22(29-19-10-2-1-3-11-19)18-9-6-7-16(13-18)15-28-23(26)20-14-17-8-4-5-12-21(17)30-24(20)27/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.731 kcal/mol

Physical Properties
Molecular Weight: 400.386 g/mol	logS: -7.07072	SlogP: 4.218	Reactive groups: 0

Topological Properties
Globularity: 0.0407094	Sterimol/B1: 2.85231	Sterimol/B2: 3.05515	Sterimol/B3: 4.60441
Sterimol/B4: 7.96311	Sterimol/L: 21.1941

Surface and Volume Properties
Accessible surface: 690.154	Positive charged surface: 370.345	Negative charged surface: 319.809	Volume: 366.25
Hydrophobic surface: 562.093	Hydrophilic surface: 128.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.