MMsINC Database Search


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MMsINC code: MMs01729952

Type: Neutral
Formula: C₂₂H₁₄O₄

SMILES:

O1C=C(C(=O)c2c1cc(OC(=O)c1ccccc1)cc2)c1ccccc1

InChI:

InChI=1/C22H14O4/c23-21-18-12-11-17(26-22(24)16-9-5-2-6-10-16)13-20(18)25-14-19(21)15-7-3-1-4-8-15/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.822 kcal/mol

Physical Properties
Molecular Weight: 342.35 g/mol	logS: -6.37334	SlogP: 4.522	Reactive groups: 1

Topological Properties
Globularity: 0.0236923	Sterimol/B1: 2.89521	Sterimol/B2: 3.09901	Sterimol/B3: 3.52302
Sterimol/B4: 4.64428	Sterimol/L: 20.4816

Surface and Volume Properties
Accessible surface: 598.39	Positive charged surface: 308.33	Negative charged surface: 290.06	Volume: 322.5
Hydrophobic surface: 535.561	Hydrophilic surface: 62.829

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.