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MMsINC code: MMs00075474

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7734 kcal/mol

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

Topological Properties
Globularity: 0.117348	Sterimol/B1: 2.86459	Sterimol/B2: 3.3377	Sterimol/B3: 4.37175
Sterimol/B4: 4.57786	Sterimol/L: 13.6722

Surface and Volume Properties
Accessible surface: 428.421	Positive charged surface: 255.456	Negative charged surface: 172.965	Volume: 218.5
Hydrophobic surface: 255.403	Hydrophilic surface: 173.018

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.