MMsINC Database Search


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

MMsINC code: MMs01618416

Type: Neutral
Formula: C₁₉H₂₂N₂O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C19H22N2O5/c1-4-25-17-11-8-15(12-18(17)26-5-2)13(3)20-19(22)14-6-9-16(10-7-14)21(23)24/h6-13H,4-5H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3918 kcal/mol

Physical Properties
Molecular Weight: 358.394 g/mol	logS: -5.17153	SlogP: 3.9787	Reactive groups: 0

Topological Properties
Globularity: 0.0703858	Sterimol/B1: 2.54971	Sterimol/B2: 3.68893	Sterimol/B3: 4.74198
Sterimol/B4: 9.22097	Sterimol/L: 17.9954

Surface and Volume Properties
Accessible surface: 657.218	Positive charged surface: 383.081	Negative charged surface: 274.137	Volume: 339.25
Hydrophobic surface: 464.186	Hydrophilic surface: 193.032

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