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MMsINC code: MMs02645952

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1)C)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C15H16N2O5/c1-9-6-7-10(8-13(9)17(21)22)16-14(18)11-4-2-3-5-12(11)15(19)20/h2-3,6-8,11-12H,4-5H2,1H3,(H,16,18)(H,19,20)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0509 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -2.72542	SlogP: 1.17402	Reactive groups: 0

Topological Properties
Globularity: 0.0782587	Sterimol/B1: 3.29809	Sterimol/B2: 3.37012	Sterimol/B3: 3.96588
Sterimol/B4: 5.97983	Sterimol/L: 13.8406

Surface and Volume Properties
Accessible surface: 502.416	Positive charged surface: 255.503	Negative charged surface: 246.913	Volume: 267.625
Hydrophobic surface: 311.635	Hydrophilic surface: 190.781

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02645951
PUBCHEM-ZINC00253667