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MMsINC code: MMs01557199

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccc(cc1)CCCC)=O

InChI:

InChI=1/C20H22N2O6/c1-3-4-5-14-6-9-16(10-7-14)21-19(23)13-28-20(24)15-8-11-18(27-2)17(12-15)22(25)26/h6-12H,3-5,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.758 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -6.62323	SlogP: 3.74147	Reactive groups: 0

Topological Properties
Globularity: 0.0178782	Sterimol/B1: 2.39314	Sterimol/B2: 4.08853	Sterimol/B3: 4.60047
Sterimol/B4: 5.5895	Sterimol/L: 22.9262

Surface and Volume Properties
Accessible surface: 694.996	Positive charged surface: 436.126	Negative charged surface: 258.869	Volume: 359.75
Hydrophobic surface: 504.486	Hydrophilic surface: 190.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.