MMsINC Database Search


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

MMsINC code: MMs00525045

Type: Ionized
Formula: C₂₁H₁₃N₂O₅-

SMILES:

O(c1ccc(N)cc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H14N2O5/c22-13-4-6-15(7-5-13)28-16-8-9-17-18(11-16)20(25)23(19(17)24)14-3-1-2-12(10-14)21(26)27/h1-11H,22H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2569 kcal/mol

Physical Properties
Molecular Weight: 373.344 g/mol	logS: -5.49203	SlogP: 2.2252	Reactive groups: 0

Topological Properties
Globularity: 0.048849	Sterimol/B1: 2.48531	Sterimol/B2: 3.49691	Sterimol/B3: 4.26823
Sterimol/B4: 6.56276	Sterimol/L: 19.818

Surface and Volume Properties
Accessible surface: 607.837	Positive charged surface: 308.309	Negative charged surface: 299.528	Volume: 331.25
Hydrophobic surface: 384.234	Hydrophilic surface: 223.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00525044
CHEMBLOCK-ZINC01435573