MMsINC Database Search


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

MMsINC code: MMs02173913

Type: Neutral
Formula: C₂₆H₂₂O₄

SMILES:

O(c1cc(ccc1)\C=C/1\CCc2c(ccc(c2)C(OCC)=O)C\1=O)c1ccccc1

InChI:

InChI=1/C26H22O4/c1-2-29-26(28)21-13-14-24-19(17-21)11-12-20(25(24)27)15-18-7-6-10-23(16-18)30-22-8-4-3-5-9-22/h3-10,13-17H,2,11-12H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.415 kcal/mol

Physical Properties
Molecular Weight: 398.458 g/mol	logS: -6.84399	SlogP: 5.86807	Reactive groups: 1

Topological Properties
Globularity: 0.0520329	Sterimol/B1: 3.2113	Sterimol/B2: 4.5566	Sterimol/B3: 4.76405
Sterimol/B4: 6.26174	Sterimol/L: 20.8614

Surface and Volume Properties
Accessible surface: 701.797	Positive charged surface: 414.885	Negative charged surface: 286.912	Volume: 391
Hydrophobic surface: 605.893	Hydrophilic surface: 95.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.