MMsINC Database Search


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

MMsINC code: MMs00408662

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

OC(C(O)C(O)=O)c1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C14H12N2O4/c17-11(12(18)14(19)20)13-15-9-5-7-3-1-2-4-8(7)6-10(9)16-13/h1-6,11-12,17-18H,(H,15,16)(H,19,20)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.109 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.0786	SlogP: 1.2905	Reactive groups: 0

Topological Properties
Globularity: 0.030898	Sterimol/B1: 3.30503	Sterimol/B2: 3.30924	Sterimol/B3: 3.46751
Sterimol/B4: 4.59472	Sterimol/L: 15.8973

Surface and Volume Properties
Accessible surface: 483.13	Positive charged surface: 258.246	Negative charged surface: 213.812	Volume: 238.5
Hydrophobic surface: 283.632	Hydrophilic surface: 199.498

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00408663
ASINEX-ZINC04944080