MMsINC Database Search


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

MMsINC code: MMs00254622

Type: Ionized
Formula: C₂₁H₁₁N₂O₇-

SMILES:

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

InChI:

InChI=1/C21H12N2O7/c24-19-17-9-8-16(30-15-6-4-12(5-7-15)21(26)27)11-18(17)20(25)22(19)13-2-1-3-14(10-13)23(28)29/h1-11H,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.012 kcal/mol

Physical Properties
Molecular Weight: 403.326 g/mol	logS: -6.56138	SlogP: 2.5512	Reactive groups: 0

Topological Properties
Globularity: 0.0370948	Sterimol/B1: 2.56414	Sterimol/B2: 3.50278	Sterimol/B3: 4.11452
Sterimol/B4: 8.09077	Sterimol/L: 18.8997

Surface and Volume Properties
Accessible surface: 621.29	Positive charged surface: 257.257	Negative charged surface: 364.033	Volume: 337.375
Hydrophobic surface: 377.7	Hydrophilic surface: 243.59

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00254621
ASINEX-ZINC01434252