MMsINC Database Search


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MMsINC code: MMs03301879

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

O=C(\C=C(/c1ccc(cc1)C)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O/c1-17-12-14-19(15-13-17)21(18-8-4-2-5-9-18)16-22(23)20-10-6-3-7-11-20/h2-16H,1H3/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.686 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -6.21492	SlogP: 5.12691	Reactive groups: 1

Topological Properties
Globularity: 0.0819768	Sterimol/B1: 3.34936	Sterimol/B2: 3.3702	Sterimol/B3: 3.72759
Sterimol/B4: 9.19838	Sterimol/L: 15.8992

Surface and Volume Properties
Accessible surface: 575.667	Positive charged surface: 321.835	Negative charged surface: 253.832	Volume: 314.75
Hydrophobic surface: 562.247	Hydrophilic surface: 13.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.