MMsINC Database Search


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

MMsINC code: MMs02258886

Type: Neutral
Formula: C₁₃H₁₂N₂O₆

SMILES:

O=C1N(C(CCC(O)=O)C(O)=O)C(=O)c2c1cc(N)cc2

InChI:

InChI=1/C13H12N2O6/c14-6-1-2-7-8(5-6)12(19)15(11(7)18)9(13(20)21)3-4-10(16)17/h1-2,5,9H,3-4,14H2,(H,16,17)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9417 kcal/mol

Physical Properties
Molecular Weight: 292.247 g/mol	logS: -1.73098	SlogP: 0.1828	Reactive groups: 0

Topological Properties
Globularity: 0.142117	Sterimol/B1: 2.99042	Sterimol/B2: 5.2832	Sterimol/B3: 5.39612
Sterimol/B4: 5.42588	Sterimol/L: 13.2429

Surface and Volume Properties
Accessible surface: 484.325	Positive charged surface: 276.695	Negative charged surface: 207.63	Volume: 244
Hydrophobic surface: 180.095	Hydrophilic surface: 304.23

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02258887
NCID-ZINC01607044