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MMsINC code: MMs00778522

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/h3-14,22-23H,1-2H3/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.671 kcal/mol

Physical Properties
Molecular Weight: 356.421 g/mol	logS: -6.27968	SlogP: 5.32072	Reactive groups: 0

Topological Properties
Globularity: 0.166981	Sterimol/B1: 3.64731	Sterimol/B2: 4.86767	Sterimol/B3: 5.03389
Sterimol/B4: 6.50122	Sterimol/L: 15.2604

Surface and Volume Properties
Accessible surface: 583.778	Positive charged surface: 329.552	Negative charged surface: 254.226	Volume: 350.25
Hydrophobic surface: 544.273	Hydrophilic surface: 39.505

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

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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Parent related molecule:

MMs00778521
CHEMBRIDGE-ZINC04702235