MMsINC Database Search


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

MMsINC code: MMs01879304

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(C=C(c3cc(OC)ccc3OC)C1=O)ccc(O)c2CN(C)C

InChI:

InChI=1/C20H21NO5/c1-21(2)11-16-17(22)7-5-12-9-15(20(23)26-19(12)16)14-10-13(24-3)6-8-18(14)25-4/h5-10,22H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.298 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.15875	SlogP: 3.197	Reactive groups: 0

Topological Properties
Globularity: 0.104984	Sterimol/B1: 2.29446	Sterimol/B2: 3.16074	Sterimol/B3: 5.86529
Sterimol/B4: 6.48278	Sterimol/L: 16.4925

Surface and Volume Properties
Accessible surface: 615.134	Positive charged surface: 478.481	Negative charged surface: 136.653	Volume: 336.75
Hydrophobic surface: 516.946	Hydrophilic surface: 98.188

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01879305
IBS-ZINC04084738