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MMsINC code: MMs00724822

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H16N2O5/c20-16(18-14-7-4-8-15(11-14)19(23)24)9-13(10-17(21)22)12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,18,20)(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4544 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -4.10126	SlogP: 1.8472	Reactive groups: 0

Topological Properties
Globularity: 0.149141	Sterimol/B1: 2.53599	Sterimol/B2: 3.60679	Sterimol/B3: 4.74169
Sterimol/B4: 8.78635	Sterimol/L: 15.424

Surface and Volume Properties
Accessible surface: 565.884	Positive charged surface: 264.549	Negative charged surface: 301.334	Volume: 298.25
Hydrophobic surface: 360.599	Hydrophilic surface: 205.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00724821
CHEMBRIDGE-ZINC02842219