MMsINC Database Search


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MMsINC code: MMs01788809

Type: Neutral
Formula: C₂₂H₁₄O₅

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(OC(=O)c1ccccc1)c2

InChI:

InChI=1/C22H14O5/c23-17-11-16(26-22(25)15-9-5-2-6-10-15)12-20-21(17)18(24)13-19(27-20)14-7-3-1-4-8-14/h1-13,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.002 kcal/mol

Physical Properties
Molecular Weight: 358.349 g/mol	logS: -6.3006	SlogP: 4.2276	Reactive groups: 1

Topological Properties
Globularity: 0.0304151	Sterimol/B1: 2.89868	Sterimol/B2: 3.48483	Sterimol/B3: 3.73747
Sterimol/B4: 8.84558	Sterimol/L: 18.6612

Surface and Volume Properties
Accessible surface: 606.697	Positive charged surface: 322.141	Negative charged surface: 284.556	Volume: 326.375
Hydrophobic surface: 496.899	Hydrophilic surface: 109.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.