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MMsINC code: MMs02452968

Type: Neutral
Formula: C₂₃H₁₈O₃

SMILES:

OC(=O)\C(=C(\C(=O)c1ccccc1)/Cc1ccccc1)\c1ccccc1

InChI:

InChI=1/C23H18O3/c24-22(19-14-8-3-9-15-19)20(16-17-10-4-1-5-11-17)21(23(25)26)18-12-6-2-7-13-18/h1-15H,16H2,(H,25,26)/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.664 kcal/mol

Physical Properties
Molecular Weight: 342.394 g/mol	logS: -5.8079	SlogP: 4.65037	Reactive groups: 1

Topological Properties
Globularity: 0.19289	Sterimol/B1: 2.43861	Sterimol/B2: 4.31418	Sterimol/B3: 4.32796
Sterimol/B4: 8.91224	Sterimol/L: 14.4367

Surface and Volume Properties
Accessible surface: 580.362	Positive charged surface: 317.551	Negative charged surface: 262.811	Volume: 338.625
Hydrophobic surface: 484.099	Hydrophilic surface: 96.263

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02452969
NCID-ZINC05340356