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MMsINC code: MMs02737611

Type: Neutral
Formula: C₂₂H₁₈N₂O₆

SMILES:

O(c1cc(C)c(cc1)C)c1ccc(NC(=O)c2c(cccc2[N+](=O)[O-])C(O)=O)cc
1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.144 kcal/mol

Physical Properties
Molecular Weight: 406.394 g/mol	logS: -6.84505	SlogP: 4.95444	Reactive groups: 0

Topological Properties
Globularity: 0.0421996	Sterimol/B1: 2.49484	Sterimol/B2: 3.76756	Sterimol/B3: 5.0309
Sterimol/B4: 6.77893	Sterimol/L: 19.4953

Surface and Volume Properties
Accessible surface: 654.131	Positive charged surface: 349.207	Negative charged surface: 304.924	Volume: 360.125
Hydrophobic surface: 479.488	Hydrophilic surface: 174.643

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02737612
PUBCHEM-ZINC00754616