MMsINC Database Search


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MMsINC code: MMs02575507

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

O1c2c(cc(OCc3ccccc3C)cc2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C23H18O3/c1-16-7-5-6-10-18(16)15-25-19-11-12-22-20(13-19)21(24)14-23(26-22)17-8-3-2-4-9-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.822 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -6.84069	SlogP: 5.45662	Reactive groups: 1

Topological Properties
Globularity: 0.00267641	Sterimol/B1: 2.04856	Sterimol/B2: 2.37424	Sterimol/B3: 2.51236
Sterimol/B4: 7.31566	Sterimol/L: 20.3106

Surface and Volume Properties
Accessible surface: 621.532	Positive charged surface: 331.543	Negative charged surface: 289.989	Volume: 337
Hydrophobic surface: 574.693	Hydrophilic surface: 46.839

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.