MMsINC Database Search


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

MMsINC code: MMs01075834

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O(Cc1cc2c(cc1)cccc2)c1ccc(cc1OCC)\C=C\C(O)=O

InChI:

InChI=1/C22H20O4/c1-2-25-21-14-16(9-12-22(23)24)8-11-20(21)26-15-17-7-10-18-5-3-4-6-19(18)13-17/h3-14H,2,15H2,1H3,(H,23,24)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0695 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -5.93385	SlogP: 5.1817	Reactive groups: 0

Topological Properties
Globularity: 0.0551611	Sterimol/B1: 2.36923	Sterimol/B2: 4.24693	Sterimol/B3: 4.25936
Sterimol/B4: 9.27231	Sterimol/L: 20.0614

Surface and Volume Properties
Accessible surface: 646.9	Positive charged surface: 367.988	Negative charged surface: 268.269	Volume: 340.5
Hydrophobic surface: 508.836	Hydrophilic surface: 138.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01075835
CHEMSTAR-ZINC00567253