MMsINC Database Search


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MMsINC code: MMs02221525

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

O(Cc1ccccc1)c1cc[n+]([O-])cc1C(=O)[O-]

InChI:

InChI=1/C13H11NO4/c15-13(16)11-8-14(17)7-6-12(11)18-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4866 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -2.50816	SlogP: 0.5289	Reactive groups: 0

Topological Properties
Globularity: 0.0227736	Sterimol/B1: 2.48302	Sterimol/B2: 3.23447	Sterimol/B3: 4.05554
Sterimol/B4: 4.8113	Sterimol/L: 14.6289

Surface and Volume Properties
Accessible surface: 440.893	Positive charged surface: 192.883	Negative charged surface: 248.01	Volume: 222
Hydrophobic surface: 318.02	Hydrophilic surface: 122.873

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02221524
NCID-ZINC01558552