MMsINC Database Search


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

MMsINC code: MMs02463907

Type: Neutral
Formula: C₂₀H₂₃N₃O₈

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)NCC(OCC)OCC)c1[N+](=O)
[O-]

InChI:

InChI=1/C20H23N3O8/c1-3-29-18(30-4-2)12-21-20(24)16-6-5-7-17(19(16)23(27)28)31-13-14-8-10-15(11-9-14)22(25)26/h5-11,18H,3-4,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.446 kcal/mol

Physical Properties
Molecular Weight: 433.417 g/mol	logS: -5.75018	SlogP: 3.4773	Reactive groups: 0

Topological Properties
Globularity: 0.0592156	Sterimol/B1: 2.32823	Sterimol/B2: 3.7884	Sterimol/B3: 5.29826
Sterimol/B4: 7.78101	Sterimol/L: 21.1015

Surface and Volume Properties
Accessible surface: 748.002	Positive charged surface: 412.785	Negative charged surface: 335.218	Volume: 384.875
Hydrophobic surface: 506.706	Hydrophilic surface: 241.296

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.