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MMsINC code: MMs00497559

Type: Ionized
Formula: C₁₇H₁₅N₂O₆-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CC(=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-25-14-8-4-11(5-9-14)15(10-16(20)21)18-17(22)12-2-6-13(7-3-12)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7293 kcal/mol

Physical Properties
Molecular Weight: 343.315 g/mol	logS: -4.27773	SlogP: 1.31	Reactive groups: 0

Topological Properties
Globularity: 0.101328	Sterimol/B1: 2.31295	Sterimol/B2: 3.30306	Sterimol/B3: 4.18594
Sterimol/B4: 8.78449	Sterimol/L: 16.6448

Surface and Volume Properties
Accessible surface: 582.084	Positive charged surface: 292.289	Negative charged surface: 289.795	Volume: 305.625
Hydrophobic surface: 372.402	Hydrophilic surface: 209.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00497558
CHEMBLOCK-ZINC00099591