MMsINC Database Search


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

MMsINC code: MMs01735576

Type: Neutral
Formula: C₂₀H₁₈O₅

SMILES:

O1C=C(Oc2cc(OC)ccc2)C(=O)c2c1cc(OCC(C)=C)cc2

InChI:

InChI=1/C20H18O5/c1-13(2)11-23-15-7-8-17-18(10-15)24-12-19(20(17)21)25-16-6-4-5-14(9-16)22-3/h4-10,12H,1,11H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.542 kcal/mol

Physical Properties
Molecular Weight: 338.359 g/mol	logS: -4.91447	SlogP: 4.1456	Reactive groups: 1

Topological Properties
Globularity: 0.033119	Sterimol/B1: 3.2934	Sterimol/B2: 3.88211	Sterimol/B3: 4.41298
Sterimol/B4: 5.32854	Sterimol/L: 20.0696

Surface and Volume Properties
Accessible surface: 603.693	Positive charged surface: 367.454	Negative charged surface: 236.239	Volume: 322.375
Hydrophobic surface: 507.644	Hydrophilic surface: 96.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.