MMsINC Database Search


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MMsINC code: MMs01711167

Type: Neutral
Formula: C₂₄H₁₈O₅

SMILES:

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

InChI:

InChI=1/C24H18O5/c1-27-20-9-5-3-7-17(20)11-13-22(25)28-15-18-14-23(26)29-21-12-10-16-6-2-4-8-19(16)24(18)21/h2-14H,15H2,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.448 kcal/mol

Physical Properties
Molecular Weight: 386.403 g/mol	logS: -7.39074	SlogP: 4.4074	Reactive groups: 0

Topological Properties
Globularity: 0.00946606	Sterimol/B1: 2.50191	Sterimol/B2: 2.88116	Sterimol/B3: 3.06087
Sterimol/B4: 9.03189	Sterimol/L: 18.761

Surface and Volume Properties
Accessible surface: 660.657	Positive charged surface: 362.853	Negative charged surface: 288.233	Volume: 361
Hydrophobic surface: 550.643	Hydrophilic surface: 110.014

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.