MMsINC Database Search


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

MMsINC code: MMs02203505

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

O1C(C)C(O)C(O)CC1Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C13H18N2O5/c1-7-5-9(15(18)19)3-4-10(7)14-12-6-11(16)13(17)8(2)20-12/h3-5,8,11-14,16-17H,6H2,1-2H3/t8-,11+,12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9049 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -2.42815	SlogP: 1.17182	Reactive groups: 0

Topological Properties
Globularity: 0.131952	Sterimol/B1: 2.17232	Sterimol/B2: 2.9793	Sterimol/B3: 5.35883
Sterimol/B4: 7.03733	Sterimol/L: 14.2564

Surface and Volume Properties
Accessible surface: 497.089	Positive charged surface: 292.072	Negative charged surface: 205.018	Volume: 254.375
Hydrophobic surface: 305.006	Hydrophilic surface: 192.083

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.