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MMsINC code: MMs03182635

Type: Ionized
Formula: C₁₅H₂₁N₂O₄+

SMILES:

O=C1CC([NH+](CC1C)CC(O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C15H20N2O4/c1-10-8-16(11(2)6-14(10)18)9-15(19)12-4-3-5-13(7-12)17(20)21/h3-5,7,10-11,15,19H,6,8-9H2,1-2H3/p+1/t10-,11+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7124 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -2.59264	SlogP: 0.606	Reactive groups: 0

Topological Properties
Globularity: 0.0749219	Sterimol/B1: 2.37713	Sterimol/B2: 3.45023	Sterimol/B3: 3.53142
Sterimol/B4: 7.50823	Sterimol/L: 15.6561

Surface and Volume Properties
Accessible surface: 519.938	Positive charged surface: 309.12	Negative charged surface: 210.818	Volume: 279.25
Hydrophobic surface: 329.752	Hydrophilic surface: 190.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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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Parent related molecule:

MMs03182634
PUBCHEM-ZINC04904969