MMsINC Database Search


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

MMsINC code: MMs03442924

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C)c1cc(C(=O)NCCc2ccc(OC)cc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H20N2O6/c1-24-13-6-4-12(5-7-13)8-9-19-18(21)14-10-16(25-2)17(26-3)11-15(14)20(22)23/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.194 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -4.30175	SlogP: 2.59307	Reactive groups: 0

Topological Properties
Globularity: 0.0274316	Sterimol/B1: 2.74476	Sterimol/B2: 4.17319	Sterimol/B3: 5.62629
Sterimol/B4: 5.83865	Sterimol/L: 20.6831

Surface and Volume Properties
Accessible surface: 632.126	Positive charged surface: 438.272	Negative charged surface: 193.855	Volume: 328.125
Hydrophobic surface: 500.732	Hydrophilic surface: 131.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.