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MMsINC code: MMs00075476

Type: Neutral
Formula: C₁₂H₁₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)C1NC(=O)CCC1[N+](=O)[O-]

InChI:

InChI=1/C12H12N2O5/c15-11-4-2-8(14(16)17)12(13-11)7-1-3-9-10(5-7)19-6-18-9/h1,3,5,8,12H,2,4,6H2,(H,13,15)/t8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2869 kcal/mol

Physical Properties
Molecular Weight: 264.237 g/mol	logS: -2.47935	SlogP: 1.1072	Reactive groups: 1

Topological Properties
Globularity: 0.0911549	Sterimol/B1: 2.87756	Sterimol/B2: 2.96467	Sterimol/B3: 3.51537
Sterimol/B4: 6.08223	Sterimol/L: 13.6518

Surface and Volume Properties
Accessible surface: 438.701	Positive charged surface: 250.913	Negative charged surface: 187.789	Volume: 222.375
Hydrophobic surface: 248.495	Hydrophilic surface: 190.206

Pharmacophoric Properties
Hydrogen bond donors: 1	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.