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NCID-ZINC01653630

MMsINC code: MMs02292619

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4882 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: 0.0621686	Sterimol/B1: 3.08797	Sterimol/B2: 3.39218	Sterimol/B3: 3.96636
Sterimol/B4: 8.16602	Sterimol/L: 16.8062

Surface and Volume Properties
Accessible surface: 617.71	Positive charged surface: 343.816	Negative charged surface: 273.894	Volume: 342.375
Hydrophobic surface: 400.557	Hydrophilic surface: 217.153

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

search links for this molecule:

Parent related molecule:

MMs02292613
NCID-ZINC01653630