MMsINC Database Search


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

MMsINC code: MMs00541446

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

OC(=O)c1cnc2c(cccc2)c1NCCC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2083 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -1.61704	SlogP: 1.8196	Reactive groups: 0

Topological Properties
Globularity: 0.072614	Sterimol/B1: 2.5175	Sterimol/B2: 2.62255	Sterimol/B3: 3.89209
Sterimol/B4: 8.96724	Sterimol/L: 13.1459

Surface and Volume Properties
Accessible surface: 460.016	Positive charged surface: 284.584	Negative charged surface: 171.279	Volume: 231.25
Hydrophobic surface: 240.965	Hydrophilic surface: 219.051

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules

MMs00541447
CHEMBLOCK-ZINC04005597