MMsINC Database Search


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

MMsINC code: MMs03820109

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(C)c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C18H18N2O4/c1-12(21)14-7-9-15(10-8-14)19-18(24)20-16(17(22)23)11-13-5-3-2-4-6-13/h2-10,16H,11H2,1H3,(H,22,23)(H2,19,20,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.871 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -3.82612	SlogP: 1.37187	Reactive groups: 0

Topological Properties
Globularity: 0.074998	Sterimol/B1: 3.46849	Sterimol/B2: 3.60842	Sterimol/B3: 5.75893
Sterimol/B4: 5.78169	Sterimol/L: 16.1661

Surface and Volume Properties
Accessible surface: 576.104	Positive charged surface: 314.524	Negative charged surface: 261.579	Volume: 309.25
Hydrophobic surface: 407.454	Hydrophilic surface: 168.65

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:

MMs03820108
PUBCHEM-ZINC06614928