MMsINC Database Search


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

MMsINC code: MMs00468324

Type: Neutral
Formula: C₁₉H₁₆N₂O₅

SMILES:

O1c2c(cc(NC(=O)NC(Cc3ccccc3)C(O)=O)cc2)C=CC1=O

InChI:

InChI=1/C19H16N2O5/c22-17-9-6-13-11-14(7-8-16(13)26-17)20-19(25)21-15(18(23)24)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,23,24)(H2,20,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8034 kcal/mol

Physical Properties
Molecular Weight: 352.346 g/mol	logS: -4.63952	SlogP: 2.43617	Reactive groups: 0

Topological Properties
Globularity: 0.145347	Sterimol/B1: 2.54386	Sterimol/B2: 3.57285	Sterimol/B3: 4.58416
Sterimol/B4: 8.70925	Sterimol/L: 15.5135

Surface and Volume Properties
Accessible surface: 596.472	Positive charged surface: 321.889	Negative charged surface: 274.583	Volume: 316.5
Hydrophobic surface: 400.159	Hydrophilic surface: 196.313

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00468325
AURORAFEINCHEMIE-ZINC04088847