MMsINC Database Search


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MMsINC code: MMs02563526

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1c2c(cccc2)C(=O)C(OCc2ccccc2C)=C1c1ccccc1

InChI:

InChI=1/C23H18O3/c1-16-9-5-6-12-18(16)15-25-23-21(24)19-13-7-8-14-20(19)26-22(23)17-10-3-2-4-11-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.635 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -6.87672	SlogP: 5.42212	Reactive groups: 1

Topological Properties
Globularity: 0.133067	Sterimol/B1: 2.14937	Sterimol/B2: 2.90504	Sterimol/B3: 6.51696
Sterimol/B4: 8.30833	Sterimol/L: 16.2279

Surface and Volume Properties
Accessible surface: 603.793	Positive charged surface: 339.286	Negative charged surface: 264.507	Volume: 339.25
Hydrophobic surface: 567.956	Hydrophilic surface: 35.837

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.