MMsINC Database Search


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MMsINC code: MMs02420440

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

Oc1ccc(cc1)C(=O)\C(=C/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C21H16O2/c22-19-13-11-18(12-14-19)21(23)20(17-9-5-2-6-10-17)15-16-7-3-1-4-8-16/h1-15,22H/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.881 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.37905	SlogP: 4.8157	Reactive groups: 1

Topological Properties
Globularity: 0.15147	Sterimol/B1: 3.3504	Sterimol/B2: 4.06202	Sterimol/B3: 4.97793
Sterimol/B4: 6.50014	Sterimol/L: 13.703

Surface and Volume Properties
Accessible surface: 545.87	Positive charged surface: 294.429	Negative charged surface: 251.441	Volume: 302.875
Hydrophobic surface: 474.013	Hydrophilic surface: 71.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.