MMsINC Database Search


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

MMsINC code: MMs02395858

Type: Tautomer
Formula: C₂₅H₂₂O₃

SMILES:

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

InChI:

InChI=1/C25H22O3/c26-23(18-24(27)21-12-6-2-7-13-21)19-25(28,22-14-8-3-9-15-22)17-16-20-10-4-1-5-11-20/h1-17,28H,18-19H2/b17-16+/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.154 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -5.62406	SlogP: 5.1313	Reactive groups: 1

Topological Properties
Globularity: 0.0690778	Sterimol/B1: 2.81079	Sterimol/B2: 3.43835	Sterimol/B3: 4.39072
Sterimol/B4: 8.62285	Sterimol/L: 19.7873

Surface and Volume Properties
Accessible surface: 672.111	Positive charged surface: 371.678	Negative charged surface: 300.433	Volume: 374.75
Hydrophobic surface: 603.386	Hydrophilic surface: 68.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02395857
NCID-ZINC04714930