MMsINC Database Search


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

MMsINC code: MMs00634841

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H16N2O5/c20-16(18-14-7-4-8-15(11-14)19(23)24)9-13(10-17(21)22)12-5-2-1-3-6-12/h1-8,11,13H,9-10H2,(H,18,20)(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2263 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -4.10126	SlogP: 1.8472	Reactive groups: 0

Topological Properties
Globularity: 0.0636305	Sterimol/B1: 3.0756	Sterimol/B2: 3.09923	Sterimol/B3: 5.03087
Sterimol/B4: 6.62106	Sterimol/L: 17.2706

Surface and Volume Properties
Accessible surface: 567.691	Positive charged surface: 259.12	Negative charged surface: 308.571	Volume: 298.875
Hydrophobic surface: 360.857	Hydrophilic surface: 206.834

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:

MMs00634840
CHEMBRIDGE-ZINC00617088