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ASINEX-ZINC00780894

MMsINC code: MMs00160735

Type: Ionized
Formula: C₂₀H₁₇N₂O₆-

SMILES:

O(C)c1ccc(cc1)/C(/O)=C\1/C(N(CCC(=O)[O-])C(=O)C/1=O)c1ncccc1

InChI:

InChI=1/C20H18N2O6/c1-28-13-7-5-12(6-8-13)18(25)16-17(14-4-2-3-10-21-14)22(11-9-15(23)24)20(27)19(16)26/h2-8,10,17,25H,9,11H2,1H3,(H,23,24)/p-1/b18-16-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4047 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.364 g/mol	logS: -2.94597	SlogP: 0.7474	Reactive groups: 1

Topological Properties
Globularity: 0.252681	Sterimol/B1: 3.80304	Sterimol/B2: 4.01943	Sterimol/B3: 6.34953
Sterimol/B4: 6.77455	Sterimol/L: 14.8374

Surface and Volume Properties
Accessible surface: 592.858	Positive charged surface: 355.896	Negative charged surface: 236.962	Volume: 342.75
Hydrophobic surface: 370.328	Hydrophilic surface: 222.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00160730
ASINEX-ZINC00780894