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MMsINC code: MMs03196769

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(CC(O)CNC1CCCC1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H20N2O4/c17-12(9-15-11-5-1-2-6-11)10-20-14-8-4-3-7-13(14)16(18)19/h3-4,7-8,11-12,15,17H,1-2,5-6,9-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1791 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.74581	SlogP: 1.8667	Reactive groups: 0

Topological Properties
Globularity: 0.0374442	Sterimol/B1: 3.31169	Sterimol/B2: 3.46102	Sterimol/B3: 3.5133
Sterimol/B4: 5.95304	Sterimol/L: 16.7769

Surface and Volume Properties
Accessible surface: 540.51	Positive charged surface: 345.337	Negative charged surface: 195.173	Volume: 268
Hydrophobic surface: 414.025	Hydrophilic surface: 126.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs03196770
PUBCHEM-ZINC05068280