MMsINC Database Search


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

MMsINC code: MMs01648772

Type: Ionized
Formula: C₂₀H₁₅N₂O₄-

SMILES:

O(C)c1ccc(cc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(=O)[O-])C2=O

InChI:

InChI=1/C20H16N2O4/c1-26-15-5-2-12(3-6-15)10-13-8-9-22-18(13)21-17-11-14(20(24)25)4-7-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.243 kcal/mol

Physical Properties
Molecular Weight: 347.35 g/mol	logS: -4.67976	SlogP: 2.0318	Reactive groups: 0

Topological Properties
Globularity: 0.0264542	Sterimol/B1: 2.53176	Sterimol/B2: 3.84892	Sterimol/B3: 4.70753
Sterimol/B4: 5.9032	Sterimol/L: 19.4393

Surface and Volume Properties
Accessible surface: 594.922	Positive charged surface: 357.966	Negative charged surface: 236.956	Volume: 318.75
Hydrophobic surface: 439.634	Hydrophilic surface: 155.288

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01648771
ENAMINE-ZINC05959304