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PUBCHEM-ZINC00226262

MMsINC code: MMs02642393

Type: Ionized
Formula: C₁₇H₁₅N₂O₆-

SMILES:

OC(C(NC(=O)Cc1ccccc1)C(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H16N2O6/c20-14(9-11-5-2-1-3-6-11)18-15(17(22)23)16(21)12-7-4-8-13(10-12)19(24)25/h1-8,10,15-16,21H,9H2,(H,18,20)(H,22,23)/p-1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9455 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.315 g/mol	logS: -4.20436	SlogP: 0.20107	Reactive groups: 0

Topological Properties
Globularity: 0.0867206	Sterimol/B1: 3.32357	Sterimol/B2: 4.5819	Sterimol/B3: 4.66926
Sterimol/B4: 6.30795	Sterimol/L: 15.9475

Surface and Volume Properties
Accessible surface: 573.897	Positive charged surface: 250.746	Negative charged surface: 323.15	Volume: 303.875
Hydrophobic surface: 360.962	Hydrophilic surface: 212.935

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

MMs02642392
PUBCHEM-ZINC00226262