MMsINC Database Search


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

MMsINC code: MMs00617251

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(C(=O)Nc2c(cccc2C)CC)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H20N2O5/c1-5-12-8-6-7-11(2)17(12)19-18(21)13-9-15(24-3)16(25-4)10-14(13)20(22)23/h6-10H,5H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.529 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -5.08202	SlogP: 3.73509	Reactive groups: 0

Topological Properties
Globularity: 0.151528	Sterimol/B1: 2.16967	Sterimol/B2: 2.85882	Sterimol/B3: 5.36713
Sterimol/B4: 7.98514	Sterimol/L: 16.2539

Surface and Volume Properties
Accessible surface: 576.094	Positive charged surface: 374.464	Negative charged surface: 201.63	Volume: 317.75
Hydrophobic surface: 461.085	Hydrophilic surface: 115.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.