MMsINC Database Search


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MMsINC code: MMs01392780

Type: Neutral
Formula: C₂₃H₁₆O₆

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)c1cc2c(cc(OC)cc2)cc1)=O

InChI:

InChI=1/C23H16O6/c1-27-17-9-8-14-10-16(7-6-15(14)11-17)20(25)13-28-23(26)22-12-19(24)18-4-2-3-5-21(18)29-22/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.868 kcal/mol

Physical Properties
Molecular Weight: 388.375 g/mol	logS: -7.21627	SlogP: 3.7335	Reactive groups: 1

Topological Properties
Globularity: 0.00188973	Sterimol/B1: 2.37405	Sterimol/B2: 2.37606	Sterimol/B3: 4.29613
Sterimol/B4: 5.4385	Sterimol/L: 22.4728

Surface and Volume Properties
Accessible surface: 656.802	Positive charged surface: 366.101	Negative charged surface: 279.63	Volume: 349.75
Hydrophobic surface: 525.99	Hydrophilic surface: 130.812

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.