MMsINC Database Search


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MMsINC code: MMs00053683

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

O(C)c1cc2c(cc(cc2)C(=O)\C=C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C22H18O2/c1-24-21-14-13-18-15-20(12-11-19(18)16-21)22(23)10-6-5-9-17-7-3-2-4-8-17/h2-16H,1H3/b9-5+,10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1421 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -7.02449	SlogP: 5.3007	Reactive groups: 1

Topological Properties
Globularity: 0.00117583	Sterimol/B1: 2.37405	Sterimol/B2: 2.37634	Sterimol/B3: 3.84683
Sterimol/B4: 4.7799	Sterimol/L: 21.7588

Surface and Volume Properties
Accessible surface: 609.125	Positive charged surface: 329.264	Negative charged surface: 269.044	Volume: 323.625
Hydrophobic surface: 563.552	Hydrophilic surface: 45.573

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.