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PUBCHEM-ZINC05854900

MMsINC code: MMs03419054

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O=C1N(CCC1c1cc([nH]c1C(=O)CC(=O)C)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C20H20N2O5/c1-12(23)9-17(24)18-15(10-16(21-18)20(26)27)14-7-8-22(19(14)25)11-13-5-3-2-4-6-13/h2-6,10,14,21H,7-9,11H2,1H3,(H,26,27)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1467 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -2.98401	SlogP: 1.3225	Reactive groups: 1

Topological Properties
Globularity: 0.0929766	Sterimol/B1: 2.38251	Sterimol/B2: 3.48214	Sterimol/B3: 5.10682
Sterimol/B4: 10.2001	Sterimol/L: 15.5194

Surface and Volume Properties
Accessible surface: 624.218	Positive charged surface: 346.289	Negative charged surface: 277.928	Volume: 342.375
Hydrophobic surface: 411.84	Hydrophilic surface: 212.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03419049
PUBCHEM-ZINC05854900