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MMsINC code: MMs02879696

Type: Ionized
Formula: C₂₀H₁₃N₂O₆-

SMILES:

O(C(=O)N(c1ccccc1)c1ccccc1)c1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C20H14N2O6/c23-19(24)14-11-12-18(17(13-14)22(26)27)28-20(25)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13H,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.591 kcal/mol

Physical Properties
Molecular Weight: 377.332 g/mol	logS: -6.13407	SlogP: 3.2954	Reactive groups: 0

Topological Properties
Globularity: 0.0958312	Sterimol/B1: 2.50915	Sterimol/B2: 3.00636	Sterimol/B3: 5.10412
Sterimol/B4: 9.7856	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 594.013	Positive charged surface: 253.584	Negative charged surface: 340.429	Volume: 333.5
Hydrophobic surface: 419.438	Hydrophilic surface: 174.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02879695
PUBCHEM-ZINC02169508