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MMsINC code: MMs02885821

Type: Ionized
Formula: C₁₇H₁₅N₂O₆-

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H16N2O6/c20-16(21)15(10-12-4-2-1-3-5-12)18-17(22)25-11-13-6-8-14(9-7-13)19(23)24/h1-9,15H,10-11H2,(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)=55.1147 kcal/mol

Physical Properties
Molecular Weight: 343.315 g/mol	logS: -4.48372	SlogP: 1.44857	Reactive groups: 0

Topological Properties
Globularity: 0.104068	Sterimol/B1: 2.48589	Sterimol/B2: 3.77784	Sterimol/B3: 3.80046
Sterimol/B4: 8.78404	Sterimol/L: 15.4142

Surface and Volume Properties
Accessible surface: 569.474	Positive charged surface: 267.198	Negative charged surface: 302.275	Volume: 306.875
Hydrophobic surface: 357.153	Hydrophilic surface: 212.321

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

search links for this molecule:

Parent related molecule:

MMs02885820
PUBCHEM-ZINC02379262