MMsINC Database Search


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

MMsINC code: MMs01475427

Type: Neutral
Formula: C₂₀H₂₂N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)NCCCc2ccccc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H22N2O7/c1-27-17-11-15(16(22(25)26)12-18(17)28-2)20(24)29-13-19(23)21-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.643 kcal/mol

Physical Properties
Molecular Weight: 402.403 g/mol	logS: -4.86131	SlogP: 2.51777	Reactive groups: 0

Topological Properties
Globularity: 0.019276	Sterimol/B1: 2.53528	Sterimol/B2: 3.61076	Sterimol/B3: 3.71176
Sterimol/B4: 8.88862	Sterimol/L: 23.2555

Surface and Volume Properties
Accessible surface: 709.408	Positive charged surface: 467.062	Negative charged surface: 242.346	Volume: 367.625
Hydrophobic surface: 539.12	Hydrophilic surface: 170.288

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.