MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01001067

Type: Tautomer
Formula: C₂₄H₂₀O₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)/C(=C(\O)/c1cc(OC)ccc1)/C(=O)C

InChI:

InChI=1/C24H20O4/c1-15(25)22(24(26)16-8-7-9-17(14-16)27-2)23-18-10-3-5-12-20(18)28-21-13-6-4-11-19(21)23/h3-14,23,26H,1-2H3/b24-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.267 kcal/mol

Physical Properties
Molecular Weight: 372.42 g/mol	logS: -5.9578	SlogP: 5.4911	Reactive groups: 1

Topological Properties
Globularity: 0.209093	Sterimol/B1: 2.54706	Sterimol/B2: 5.1956	Sterimol/B3: 5.8206
Sterimol/B4: 6.595	Sterimol/L: 15.4166

Surface and Volume Properties
Accessible surface: 591.86	Positive charged surface: 349.242	Negative charged surface: 242.618	Volume: 359
Hydrophobic surface: 514.436	Hydrophilic surface: 77.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01001065
CHEMDIV-ZINC06721471