MMsINC Database Search


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

MMsINC code: MMs01210898

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O=C1N(c2ccc(cc2)C(=O)C)C(=O)N(c2c1cccc2)C(C(O)=O)C

InChI:

InChI=1/C19H16N2O5/c1-11(18(24)25)20-16-6-4-3-5-15(16)17(23)21(19(20)26)14-9-7-13(8-10-14)12(2)22/h3-11H,1-2H3,(H,24,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.573 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.1851	SlogP: 2.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0950898	Sterimol/B1: 2.59268	Sterimol/B2: 3.16707	Sterimol/B3: 4.99662
Sterimol/B4: 8.08177	Sterimol/L: 16.0161

Surface and Volume Properties
Accessible surface: 580.522	Positive charged surface: 311.184	Negative charged surface: 269.338	Volume: 315.25
Hydrophobic surface: 395.331	Hydrophilic surface: 185.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01210899
COMGENEX-ZINC06801536