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MMsINC code: MMs00291226

Type: Ionized
Formula: C₁₀H₁₁N₂O₅-

SMILES:

OCCCNc1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C10H12N2O5/c13-5-1-4-11-8-3-2-7(10(14)15)6-9(8)12(16)17/h2-3,6,11,13H,1,4-5H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4254 kcal/mol

Physical Properties
Molecular Weight: 239.207 g/mol	logS: -2.20065	SlogP: -0.2474	Reactive groups: 0

Topological Properties
Globularity: 0.0173541	Sterimol/B1: 2.28091	Sterimol/B2: 2.47285	Sterimol/B3: 2.53741
Sterimol/B4: 6.72359	Sterimol/L: 14.86

Surface and Volume Properties
Accessible surface: 432.679	Positive charged surface: 217.818	Negative charged surface: 214.861	Volume: 204.875
Hydrophobic surface: 213.134	Hydrophilic surface: 219.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00291225
ASINEX-ZINC03877941