MMsINC Database Search


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MMsINC code: MMs00778525

Type: Tautomer
Formula: C₂₄H₂₀O₃

SMILES:

O1c2c(cc(cc2)C)C(c2c1cccc2)/C(=C(\O)/c1ccccc1)/C(=O)C

InChI:

InChI=1/C24H20O3/c1-15-12-13-21-19(14-15)23(18-10-6-7-11-20(18)27-21)22(16(2)25)24(26)17-8-4-3-5-9-17/h3-14,23,26H,1-2H3/b24-22+/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.197 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -6.38134	SlogP: 5.79092	Reactive groups: 1

Topological Properties
Globularity: 0.262698	Sterimol/B1: 1.97594	Sterimol/B2: 3.00455	Sterimol/B3: 5.77534
Sterimol/B4: 10.4868	Sterimol/L: 13.5249

Surface and Volume Properties
Accessible surface: 574.644	Positive charged surface: 311.597	Negative charged surface: 263.046	Volume: 345.375
Hydrophobic surface: 504.867	Hydrophilic surface: 69.777

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:

MMs00778521
CHEMBRIDGE-ZINC04702235