MMsINC Database Search


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MMsINC code: MMs03094235

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

o1c(ccc1\C=C\C(=O)c1ccccc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C22H16O3/c23-21(17-7-3-1-4-8-17)15-13-19-11-12-20(25-19)14-16-22(24)18-9-5-2-6-10-18/h1-16H/b15-13+,16-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1797 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -6.44663	SlogP: 5.0718	Reactive groups: 1

Topological Properties
Globularity: 2.67979e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10336	Sterimol/B3: 2.54444
Sterimol/B4: 10.0973	Sterimol/L: 16.8184

Surface and Volume Properties
Accessible surface: 621.716	Positive charged surface: 296.768	Negative charged surface: 324.948	Volume: 323.375
Hydrophobic surface: 549.602	Hydrophilic surface: 72.114

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.