MMsINC Database Search


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

MMsINC code: MMs00569436

Type: Ionized
Formula: C₁₇H₁₇N₂O₄-

SMILES:

O(C)c1cc(ccc1)C(NC(=O)Nc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C17H18N2O4/c1-23-14-9-5-6-12(10-14)15(11-16(20)21)19-17(22)18-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,20,21)(H2,18,19,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6315 kcal/mol

Physical Properties
Molecular Weight: 313.333 g/mol	logS: -3.38468	SlogP: 1.7935	Reactive groups: 0

Topological Properties
Globularity: 0.0896458	Sterimol/B1: 2.28893	Sterimol/B2: 2.84663	Sterimol/B3: 4.69293
Sterimol/B4: 9.24518	Sterimol/L: 16.5262

Surface and Volume Properties
Accessible surface: 576.891	Positive charged surface: 337.75	Negative charged surface: 239.141	Volume: 300.5
Hydrophobic surface: 428.737	Hydrophilic surface: 148.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00569435
CHEMBLOCK-ZINC04689568