MMsINC Database Search


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MMsINC code: MMs00296199

Type: Tautomer
Formula: C₂₄H₁₈O₂

SMILES:

O=C(\C=C/c1ccccc1)c1ccc(cc1)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C24H18O2/c25-23(17-11-19-7-3-1-4-8-19)21-13-15-22(16-14-21)24(26)18-12-20-9-5-2-6-10-20/h1-18H/b17-11-,18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.456 kcal/mol

Physical Properties
Molecular Weight: 338.406 g/mol	logS: -6.54214	SlogP: 5.4788	Reactive groups: 1

Topological Properties
Globularity: 0.0307595	Sterimol/B1: 2.43242	Sterimol/B2: 3.5985	Sterimol/B3: 3.66788
Sterimol/B4: 6.18295	Sterimol/L: 18.9619

Surface and Volume Properties
Accessible surface: 624.671	Positive charged surface: 340.969	Negative charged surface: 283.703	Volume: 344.875
Hydrophobic surface: 598.407	Hydrophilic surface: 26.264

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

search links for this molecule:

Parent related molecule:

MMs00296198
ASINEX-ZINC04011896