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MMsINC code: MMs02737612

Type: Ionized
Formula: C₂₂H₁₇N₂O₆-

SMILES:

O(c1cc(C)c(cc1)C)c1ccc(NC(=O)c2c(cccc2[N+](=O)[O-])C(=O)[O-]
)cc1

InChI:

InChI=1/C22H18N2O6/c1-13-6-9-17(12-14(13)2)30-16-10-7-15(8-11-16)23-21(25)20-18(22(26)27)4-3-5-19(20)24(28)29/h3-12H,1-2H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6544 kcal/mol

Physical Properties
Molecular Weight: 405.386 g/mol	logS: -7.1055	SlogP: 3.61974	Reactive groups: 0

Topological Properties
Globularity: 0.0340751	Sterimol/B1: 2.85983	Sterimol/B2: 3.9332	Sterimol/B3: 4.52391
Sterimol/B4: 6.18188	Sterimol/L: 19.764

Surface and Volume Properties
Accessible surface: 654.424	Positive charged surface: 310.795	Negative charged surface: 343.629	Volume: 365.125
Hydrophobic surface: 489.543	Hydrophilic surface: 164.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02737611
PUBCHEM-ZINC00754616