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MMsINC code: MMs01076475

Type: Ionized
Formula: C₂₂H₁₇N₂O₆-

SMILES:

O(c1cc(C)c(cc1)C)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])
ccc1

InChI:

InChI=1/C22H18N2O6/c1-13-6-8-18(10-14(13)2)30-17-5-3-4-15(11-17)23-21(25)19-9-7-16(24(28)29)12-20(19)22(26)27/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)=84.5099 kcal/mol

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

Topological Properties
Globularity: 0.0547541	Sterimol/B1: 2.79658	Sterimol/B2: 3.21027	Sterimol/B3: 5.41706
Sterimol/B4: 9.36254	Sterimol/L: 18.2022

Surface and Volume Properties
Accessible surface: 663.369	Positive charged surface: 314.185	Negative charged surface: 349.185	Volume: 364.875
Hydrophobic surface: 484.458	Hydrophilic surface: 178.911

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:

MMs01076474
CHEMSTAR-ZINC00754610