MMsINC Database Search


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MMsINC code: MMs00124268

Type: Ionized
Formula: C₁₃H₁₀NO₄-

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)[O-])CC=C

InChI:

InChI=1/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,16H,1,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6777 kcal/mol

Physical Properties
Molecular Weight: 244.226 g/mol	logS: -2.76401	SlogP: 0.3948	Reactive groups: 1

Topological Properties
Globularity: 0.0740529	Sterimol/B1: 2.16672	Sterimol/B2: 2.40389	Sterimol/B3: 3.7783
Sterimol/B4: 8.49451	Sterimol/L: 11.6355

Surface and Volume Properties
Accessible surface: 423.895	Positive charged surface: 217.143	Negative charged surface: 206.752	Volume: 220
Hydrophobic surface: 228.039	Hydrophilic surface: 195.856

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00124264
ASINEX-ZINC00361279