MMsINC Database Search


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MMsINC code: MMs03553317

Type: Neutral
Formula: C₂₃H₁₆O₂

SMILES:

o1c2c(cc(cc2)C(=O)\C=C/C=C/c2ccccc2)c2c1cccc2

InChI:

InChI=1/C23H16O2/c24-21(12-6-4-10-17-8-2-1-3-9-17)18-14-15-23-20(16-18)19-11-5-7-13-22(19)25-23/h1-16H/b10-4+,12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.693 kcal/mol

Physical Properties
Molecular Weight: 324.379 g/mol	logS: -8.38824	SlogP: 6.0383	Reactive groups: 1

Topological Properties
Globularity: 0.00224831	Sterimol/B1: 2.22474	Sterimol/B2: 2.51831	Sterimol/B3: 2.79885
Sterimol/B4: 7.656	Sterimol/L: 18.8901

Surface and Volume Properties
Accessible surface: 592.267	Positive charged surface: 297.274	Negative charged surface: 283.506	Volume: 323.875
Hydrophobic surface: 560.456	Hydrophilic surface: 31.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.