MMsINC Database Search


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

MMsINC code: MMs02160801

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

O(C(=O)C(C(OCC)=O)=CNc1ncc(cc1)C(O)=O)CC

InChI:

InChI=1/C14H16N2O6/c1-3-21-13(19)10(14(20)22-4-2)8-16-11-6-5-9(7-15-11)12(17)18/h5-8H,3-4H2,1-2H3,(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2243 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -1.95678	SlogP: 1.2018	Reactive groups: 0

Topological Properties
Globularity: 0.00987626	Sterimol/B1: 2.51854	Sterimol/B2: 2.526	Sterimol/B3: 2.56364
Sterimol/B4: 7.25479	Sterimol/L: 17.5089

Surface and Volume Properties
Accessible surface: 558.304	Positive charged surface: 369.468	Negative charged surface: 188.836	Volume: 276.875
Hydrophobic surface: 318.296	Hydrophilic surface: 240.008

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02160802
MAYBRIDGE-ZINC03126480