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MMsINC code: MMs00755743

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(NCCCC)cc1

InChI:

InChI=1/C11H14N2O4/c1-2-3-6-12-9-5-4-8(11(14)15)7-10(9)13(16)17/h4-5,7,12H,2-3,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6904 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.98517	SlogP: 2.505	Reactive groups: 0

Topological Properties
Globularity: 0.0180858	Sterimol/B1: 2.45092	Sterimol/B2: 2.46711	Sterimol/B3: 3.60862
Sterimol/B4: 5.65178	Sterimol/L: 15.1959

Surface and Volume Properties
Accessible surface: 463.843	Positive charged surface: 266.979	Negative charged surface: 196.865	Volume: 216.375
Hydrophobic surface: 257.702	Hydrophilic surface: 206.141

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

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Ions/Tautomers related molecules

MMs00755744
CHEMBRIDGE-ZINC03877940