MMsINC Database Search


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

CHEMBRIDGE-ZINC04844619

MMsINC code: MMs00800999

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C20H20N2O5/c1-27-16-9-7-15(8-10-16)19(25)22-17(13-14-5-3-2-4-6-14)20(26)21-12-11-18(23)24/h2-10,13H,11-12H2,1H3,(H,21,26)(H,22,25)(H,23,24)/p-1/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.035 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.23144	SlogP: 0.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0745594	Sterimol/B1: 3.14375	Sterimol/B2: 3.39598	Sterimol/B3: 4.31455
Sterimol/B4: 8.97916	Sterimol/L: 17.6669

Surface and Volume Properties
Accessible surface: 647.144	Positive charged surface: 397.395	Negative charged surface: 249.749	Volume: 344.5
Hydrophobic surface: 482.312	Hydrophilic surface: 164.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00800998
CHEMBRIDGE-ZINC04844619