MMsINC Database Search


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

MMsINC code: MMs00797368

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O1CCCC1CNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C18H18N2O5/c21-18(19-12-17-5-2-10-24-17)13-3-1-4-16(11-13)25-15-8-6-14(7-9-15)20(22)23/h1,3-4,6-9,11,17H,2,5,10,12H2,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1367 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.79897	SlogP: 3.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0535682	Sterimol/B1: 2.26817	Sterimol/B2: 2.93397	Sterimol/B3: 4.48561
Sterimol/B4: 8.46278	Sterimol/L: 18.5536

Surface and Volume Properties
Accessible surface: 602.634	Positive charged surface: 347.241	Negative charged surface: 255.394	Volume: 313.625
Hydrophobic surface: 469.538	Hydrophilic surface: 133.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.