MMsINC Database Search


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MMsINC code: MMs00113929

Type: Ionized
Formula: C₁₁H₁₁N₂O₅-

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)CCC(=O)[O-]

InChI:

InChI=1/C11H12N2O5/c1-7-8(3-2-4-9(7)13(17)18)12-10(14)5-6-11(15)16/h2-4H,5-6H2,1H3,(H,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0802 kcal/mol

Physical Properties
Molecular Weight: 251.218 g/mol	logS: -2.5578	SlogP: 0.37182	Reactive groups: 0

Topological Properties
Globularity: 0.021188	Sterimol/B1: 2.07675	Sterimol/B2: 2.66221	Sterimol/B3: 2.97193
Sterimol/B4: 6.81529	Sterimol/L: 15.2635

Surface and Volume Properties
Accessible surface: 455.866	Positive charged surface: 213.342	Negative charged surface: 242.524	Volume: 217.875
Hydrophobic surface: 246.763	Hydrophilic surface: 209.103

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

MMs00113928
ASINEX-ZINC00301512