MMsINC Database Search


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MMsINC code: MMs03323075

Type: Tautomer
Formula: C₂₅H₂₀O₂

SMILES:

O=C(CC(=O)\C=C(/C=C/c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H20O2/c26-24(19-25(27)22-14-8-3-9-15-22)18-23(21-12-6-2-7-13-21)17-16-20-10-4-1-5-11-20/h1-18H,19H2/b17-16+,23-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.594 kcal/mol

Physical Properties
Molecular Weight: 352.433 g/mol	logS: -7.08699	SlogP: 5.6255	Reactive groups: 1

Topological Properties
Globularity: 0.02016	Sterimol/B1: 3.27965	Sterimol/B2: 3.37354	Sterimol/B3: 3.47162
Sterimol/B4: 8.89343	Sterimol/L: 19.908

Surface and Volume Properties
Accessible surface: 665.735	Positive charged surface: 363.956	Negative charged surface: 301.779	Volume: 363.125
Hydrophobic surface: 625.741	Hydrophilic surface: 39.994

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:

MMs03323074
PUBCHEM-ZINC05606628