MMsINC Database Search


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MMsINC code: MMs02703396

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O(C(=O)c1ccccc1-c1ccccc1)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H18O3/c1-16-11-13-18(14-12-16)21(23)15-25-22(24)20-10-6-5-9-19(20)17-7-3-2-4-8-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.173 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -6.76616	SlogP: 4.70172	Reactive groups: 0

Topological Properties
Globularity: 0.0239876	Sterimol/B1: 3.10996	Sterimol/B2: 3.50545	Sterimol/B3: 5.19774
Sterimol/B4: 6.9584	Sterimol/L: 17.1489

Surface and Volume Properties
Accessible surface: 606.08	Positive charged surface: 346.568	Negative charged surface: 257.85	Volume: 330.25
Hydrophobic surface: 551.559	Hydrophilic surface: 54.521

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.