MMsINC Database Search


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MMsINC code: MMs01740716

Type: Tautomer
Formula: C₁₁H₁₂N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)\C=C(\O)/NC

InChI:

InChI=1/C11H12N2O4/c1-12-9(14)6-10(15)13-8-5-3-2-4-7(8)11(16)17/h2-6,12,14H,1H3,(H,13,15)(H,16,17)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1411 kcal/mol

Physical Properties
Molecular Weight: 236.227 g/mol	logS: -1.55917	SlogP: 0.9421	Reactive groups: 0

Topological Properties
Globularity: 0.0470475	Sterimol/B1: 2.18614	Sterimol/B2: 3.60433	Sterimol/B3: 3.89976
Sterimol/B4: 5.57672	Sterimol/L: 13.0181

Surface and Volume Properties
Accessible surface: 443.265	Positive charged surface: 300.504	Negative charged surface: 142.761	Volume: 210.125
Hydrophobic surface: 277.203	Hydrophilic surface: 166.062

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01740715
IBS-ZINC00500008