MMsINC Database Search


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MMsINC code: MMs01482626

Type: Neutral
Formula: C₂₂H₁₆O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccccc1OC

InChI:

InChI=1/C22H16O5/c1-25-18-9-5-4-8-17(18)22(24)26-13-15-12-20(23)27-19-11-10-14-6-2-3-7-16(14)21(15)19/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.052 kcal/mol

Physical Properties
Molecular Weight: 360.365 g/mol	logS: -6.88492	SlogP: 4.0078	Reactive groups: 0

Topological Properties
Globularity: 0.014572	Sterimol/B1: 2.42081	Sterimol/B2: 2.71203	Sterimol/B3: 3.09859
Sterimol/B4: 9.06448	Sterimol/L: 16.471

Surface and Volume Properties
Accessible surface: 603.914	Positive charged surface: 343.456	Negative charged surface: 251.246	Volume: 333.875
Hydrophobic surface: 498.268	Hydrophilic surface: 105.646

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.