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MMsINC code: MMs01953643

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O=C([O-])C1C2N(CCCCC2)c2c(C1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C15H18N2O4/c18-15(19)12-9-10-8-11(17(20)21)5-6-13(10)16-7-3-1-2-4-14(12)16/h5-6,8,12,14H,1-4,7,9H2,(H,18,19)/p-1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9658 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -3.25508	SlogP: 1.26597	Reactive groups: 0

Topological Properties
Globularity: 0.0825133	Sterimol/B1: 2.91438	Sterimol/B2: 2.98256	Sterimol/B3: 3.47492
Sterimol/B4: 7.98393	Sterimol/L: 13.5315

Surface and Volume Properties
Accessible surface: 482.942	Positive charged surface: 269.048	Negative charged surface: 213.895	Volume: 262
Hydrophobic surface: 314.497	Hydrophilic surface: 168.445

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

search links for this molecule:

Parent related molecule:

MMs01953642
IBS-ZINC05490098