MMsINC Database Search


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MMsINC code: MMs00677218

Type: Neutral
Formula: C₂₃H₁₈O₇

SMILES:

O1C(C)=C(C(OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)=O)C(=CC1=O)C

InChI:

InChI=1/C23H18O7/c1-14-12-20(25)29-15(2)21(14)23(27)28-13-19(24)16-8-10-18(11-9-16)30-22(26)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.294 kcal/mol

Physical Properties
Molecular Weight: 406.39 g/mol	logS: -6.51378	SlogP: 3.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0194099	Sterimol/B1: 2.48531	Sterimol/B2: 3.16395	Sterimol/B3: 3.87165
Sterimol/B4: 6.82694	Sterimol/L: 23.2812

Surface and Volume Properties
Accessible surface: 678.392	Positive charged surface: 368.96	Negative charged surface: 309.432	Volume: 369
Hydrophobic surface: 531.569	Hydrophilic surface: 146.823

Pharmacophoric Properties
Hydrogen bond donors: 0	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.