MMsINC Database Search


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

MMsINC code: MMs00527990

Type: Ionized
Formula: C₂₀H₁₁N₂O₅-

SMILES:

O(c1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(=O)N(C2=O)c1ncccc1

InChI:

InChI=1/C20H12N2O5/c23-18-15-9-8-14(27-13-6-4-12(5-7-13)20(25)26)11-16(15)19(24)22(18)17-3-1-2-10-21-17/h1-11H,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1695 kcal/mol

Physical Properties
Molecular Weight: 359.317 g/mol	logS: -4.82427	SlogP: 2.038	Reactive groups: 0

Topological Properties
Globularity: 0.0393823	Sterimol/B1: 3.63954	Sterimol/B2: 3.64076	Sterimol/B3: 4.48317
Sterimol/B4: 6.28385	Sterimol/L: 16.951

Surface and Volume Properties
Accessible surface: 585.862	Positive charged surface: 296.6	Negative charged surface: 289.261	Volume: 317.875
Hydrophobic surface: 403.855	Hydrophilic surface: 182.007

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:

MMs00527989
CHEMBLOCK-ZINC01445417