MMsINC Database Search


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

MMsINC code: MMs00497561

Type: Ionized
Formula: C₁₇H₁₅N₂O₆-

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1cc([N+](=O)[O-])ccc1)CC(=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-25-14-7-5-11(6-8-14)15(10-16(20)21)18-17(22)12-3-2-4-13(9-12)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2802 kcal/mol

Physical Properties
Molecular Weight: 343.315 g/mol	logS: -4.27773	SlogP: 1.31	Reactive groups: 0

Topological Properties
Globularity: 0.110471	Sterimol/B1: 2.3645	Sterimol/B2: 3.15113	Sterimol/B3: 4.77335
Sterimol/B4: 8.34721	Sterimol/L: 16.2011

Surface and Volume Properties
Accessible surface: 587.02	Positive charged surface: 291.407	Negative charged surface: 295.614	Volume: 306.25
Hydrophobic surface: 377.1	Hydrophilic surface: 209.92

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

MMs00497560
CHEMBLOCK-ZINC00099593