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MMsINC code: MMs02129526

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C10H10N2O5/c1-6(10(14)15)11-9(13)7-2-4-8(5-3-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6997 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -2.64429	SlogP: 0.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0428744	Sterimol/B1: 2.27195	Sterimol/B2: 3.05873	Sterimol/B3: 3.66244
Sterimol/B4: 4.61933	Sterimol/L: 14.4972

Surface and Volume Properties
Accessible surface: 432.858	Positive charged surface: 200.988	Negative charged surface: 231.87	Volume: 201.875
Hydrophobic surface: 202.412	Hydrophilic surface: 230.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02129527
MAYBRIDGE-ZINC00085283