MMsINC Database Search


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

MMsINC code: MMs00355166

Type: Neutral
Formula: C₁₃H₁₈N₂O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Nc1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C13H18N2O7/c1-6-2-3-7(8(4-6)15(20)21)14-13-12(19)11(18)10(17)9(5-16)22-13/h2-4,9-14,16-19H,5H2,1H3/t9-,10+,11+,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.401 kcal/mol

Physical Properties
Molecular Weight: 314.294 g/mol	logS: -1.80754	SlogP: -0.88498	Reactive groups: 0

Topological Properties
Globularity: 0.182951	Sterimol/B1: 3.58606	Sterimol/B2: 4.79984	Sterimol/B3: 5.35671
Sterimol/B4: 5.59241	Sterimol/L: 13.9398

Surface and Volume Properties
Accessible surface: 517.11	Positive charged surface: 323.467	Negative charged surface: 193.643	Volume: 267.625
Hydrophobic surface: 271.806	Hydrophilic surface: 245.304

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

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: no related molecules available.