MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01779342

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C(O)=O

InChI:

InChI=1/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0329 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -1.74375	SlogP: 0.98797	Reactive groups: 0

Topological Properties
Globularity: 0.0711701	Sterimol/B1: 2.74242	Sterimol/B2: 2.80494	Sterimol/B3: 3.27291
Sterimol/B4: 6.8074	Sterimol/L: 12.7589

Surface and Volume Properties
Accessible surface: 447.453	Positive charged surface: 257.419	Negative charged surface: 184.191	Volume: 226.125
Hydrophobic surface: 230.807	Hydrophilic surface: 216.646

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs01779343
IBS-ZINC01871561