MMsINC Database Search


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MMsINC code: MMs02394040

Type: Neutral
Formula: C₂₂H₁₆O₂

SMILES:

O=C(\C(=C\C(=O)c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H16O2/c23-21(18-12-6-2-7-13-18)16-20(17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19/h1-16H/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.815 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -6.07235	SlogP: 4.8358	Reactive groups: 1

Topological Properties
Globularity: 0.133279	Sterimol/B1: 2.27486	Sterimol/B2: 4.10955	Sterimol/B3: 4.22232
Sterimol/B4: 9.66767	Sterimol/L: 13.8736

Surface and Volume Properties
Accessible surface: 576.284	Positive charged surface: 293.325	Negative charged surface: 282.96	Volume: 318
Hydrophobic surface: 534.766	Hydrophilic surface: 41.518

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.