MMsINC Database Search


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

MMsINC code: MMs00624296

Type: Neutral
Formula: C₁₇H₁₈N₂O₆

SMILES:

O(CC(O)CNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N2O6/c1-24-15-6-8-16(9-7-15)25-11-14(20)10-18-17(21)12-2-4-13(5-3-12)19(22)23/h2-9,14,20H,10-11H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.116 kcal/mol

Physical Properties
Molecular Weight: 346.339 g/mol	logS: -4.0138	SlogP: 1.7731	Reactive groups: 0

Topological Properties
Globularity: 0.00992971	Sterimol/B1: 2.3264	Sterimol/B2: 2.94619	Sterimol/B3: 3.63586
Sterimol/B4: 5.68081	Sterimol/L: 22.1708

Surface and Volume Properties
Accessible surface: 618.9	Positive charged surface: 354.978	Negative charged surface: 263.922	Volume: 312.25
Hydrophobic surface: 435.915	Hydrophilic surface: 182.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.