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MMsINC code: MMs02617369

Type: Neutral
Formula: C₁₁H₁₂N₂O₄

SMILES:

OC(=O)C1CNCC1c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H12N2O4/c14-11(15)9-6-12-5-8(9)7-3-1-2-4-10(7)13(16)17/h1-4,8-9,12H,5-6H2,(H,14,15)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3394 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.7528	SlogP: 0.9824	Reactive groups: 0

Topological Properties
Globularity: 0.283276	Sterimol/B1: 2.35984	Sterimol/B2: 2.82769	Sterimol/B3: 5.07695
Sterimol/B4: 6.33608	Sterimol/L: 11.0928

Surface and Volume Properties
Accessible surface: 413.279	Positive charged surface: 236.886	Negative charged surface: 176.393	Volume: 206.25
Hydrophobic surface: 231.413	Hydrophilic surface: 181.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.