MMsINC Database Search


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MMsINC code: MMs00071729

Type: Ionized
Formula: C₁₃H₆NO₆-3

SMILES:

O=C([O-])c1c2c(nc(C(=O)[O-])c1CC(=O)[O-])cccc2

InChI:

InChI=1/C13H9NO6/c15-9(16)5-7-10(12(17)18)6-3-1-2-4-8(6)14-11(7)13(19)20/h1-4H,5H2,(H,15,16)(H,17,18)(H,19,20)/p-3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.1 kcal/mol

Physical Properties
Molecular Weight: 272.192 g/mol	logS: -2.87736	SlogP: -2.74583	Reactive groups: 0

Topological Properties
Globularity: 0.0691823	Sterimol/B1: 3.35646	Sterimol/B2: 3.76739	Sterimol/B3: 4.26447
Sterimol/B4: 5.83194	Sterimol/L: 12.7241

Surface and Volume Properties
Accessible surface: 434.139	Positive charged surface: 139.872	Negative charged surface: 288.86	Volume: 219.75
Hydrophobic surface: 184.339	Hydrophilic surface: 249.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 6	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

search links for this molecule:

Parent related molecule:

MMs00071728
ASINEX-ZINC00083613