MMsINC Database Search


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MMsINC code: MMs00700345

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1c2c(cc(OCc3ccccc3)cc2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C22H16O3/c23-20-14-22(17-9-5-2-6-10-17)25-21-12-11-18(13-19(20)21)24-15-16-7-3-1-4-8-16/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1119 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -6.36677	SlogP: 5.1482	Reactive groups: 1

Topological Properties
Globularity: 0.023446	Sterimol/B1: 3.61694	Sterimol/B2: 3.61838	Sterimol/B3: 4.49853
Sterimol/B4: 4.56241	Sterimol/L: 20.4266

Surface and Volume Properties
Accessible surface: 605.81	Positive charged surface: 318.237	Negative charged surface: 287.573	Volume: 318.5
Hydrophobic surface: 552.447	Hydrophilic surface: 53.363

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.