MMsINC Database Search


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MMsINC code: MMs01654467

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1C\C(=C/c2ccc(OCc3ccccc3)cc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C23H18O3/c24-23-19(16-26-22-9-5-4-8-21(22)23)14-17-10-12-20(13-11-17)25-15-18-6-2-1-3-7-18/h1-14H,15-16H2/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.856 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.9906	SlogP: 5.1907	Reactive groups: 1

Topological Properties
Globularity: 0.0294557	Sterimol/B1: 3.17893	Sterimol/B2: 3.48125	Sterimol/B3: 3.77819
Sterimol/B4: 5.19311	Sterimol/L: 20.7231

Surface and Volume Properties
Accessible surface: 619.301	Positive charged surface: 343.249	Negative charged surface: 276.052	Volume: 336.875
Hydrophobic surface: 554.722	Hydrophilic surface: 64.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.