MMsINC Database Search


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

MMsINC code: MMs01755930

Type: Neutral
Formula: C₂₁H₂₀O₅

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(OCC(C)=C)cc2

InChI:

InChI=1/C21H20O5/c1-4-23-17-7-5-6-8-18(17)26-20-13-25-19-11-15(24-12-14(2)3)9-10-16(19)21(20)22/h5-11,13H,2,4,12H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.117 kcal/mol

Physical Properties
Molecular Weight: 352.386 g/mol	logS: -5.24168	SlogP: 4.5357	Reactive groups: 1

Topological Properties
Globularity: 0.0431444	Sterimol/B1: 2.10655	Sterimol/B2: 3.38962	Sterimol/B3: 4.32759
Sterimol/B4: 7.33468	Sterimol/L: 20.7504

Surface and Volume Properties
Accessible surface: 642.312	Positive charged surface: 382.636	Negative charged surface: 259.675	Volume: 339.875
Hydrophobic surface: 537.885	Hydrophilic surface: 104.427

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.