MMsINC Database Search


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

MMsINC code: MMs00672375

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H21NO6/c1-24-16-11-13(12-17(25-2)19(16)26-3)5-10-18(22)21-15-8-6-14(7-9-15)20(23)27-4/h5-12H,1-4H3,(H,21,22)/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.949 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.39356	SlogP: 3.1509	Reactive groups: 0

Topological Properties
Globularity: 0.0149361	Sterimol/B1: 2.16377	Sterimol/B2: 2.37321	Sterimol/B3: 3.56865
Sterimol/B4: 9.42792	Sterimol/L: 21.8312

Surface and Volume Properties
Accessible surface: 677.821	Positive charged surface: 501.658	Negative charged surface: 176.162	Volume: 353.125
Hydrophobic surface: 569.778	Hydrophilic surface: 108.043

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: no related molecules available.