MMsINC Database Search


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

CHEMBLOCK-ZINC04580735

MMsINC code: MMs00559244

Type: Ionized
Formula: C₂₃H₁₉N₂O₅-

SMILES:

O=C(NC(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2O5/c26-21(27)15-20(18-12-7-13-19(14-18)25(29)30)24-23(28)22(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,20,22H,15H2,(H,24,28)(H,26,27)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2816 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.414 g/mol	logS: -5.93128	SlogP: 2.8197	Reactive groups: 0

Topological Properties
Globularity: 0.235705	Sterimol/B1: 3.28317	Sterimol/B2: 4.55684	Sterimol/B3: 5.9548
Sterimol/B4: 8.92062	Sterimol/L: 14.5013

Surface and Volume Properties
Accessible surface: 656.527	Positive charged surface: 315.24	Negative charged surface: 341.286	Volume: 377.75
Hydrophobic surface: 481.428	Hydrophilic surface: 175.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00559243
CHEMBLOCK-ZINC04580735