MMsINC Database Search


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MMsINC code: MMs01001022

Type: Tautomer
Formula: C₂₅H₂₂O₃

SMILES:

O1c2c(cc(cc2)C)C(c2c1cccc2)/C(=C(\O)/c1ccc(cc1)C)/C(=O)C

InChI:

InChI=1/C25H22O3/c1-15-8-11-18(12-9-15)25(27)23(17(3)26)24-19-6-4-5-7-21(19)28-22-13-10-16(2)14-20(22)24/h4-14,24,27H,1-3H3/b25-23+/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.642 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -6.85526	SlogP: 6.09934	Reactive groups: 1

Topological Properties
Globularity: 0.280985	Sterimol/B1: 2.36262	Sterimol/B2: 5.05596	Sterimol/B3: 6.38697
Sterimol/B4: 7.83949	Sterimol/L: 14.1712

Surface and Volume Properties
Accessible surface: 602.475	Positive charged surface: 337.656	Negative charged surface: 264.819	Volume: 367.875
Hydrophobic surface: 542.112	Hydrophilic surface: 60.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01001021
CHEMDIV-ZINC06721459