MMsINC Database Search


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

MMsINC code: MMs03786059

Type: Ionized
Formula: C₁₇H₁₃N₂O₄-

SMILES:

O1C2C=CC1C(C(=O)[O-])C2C(=O)Nc1cc2c(nccc2)cc1

InChI:

InChI=1/C17H14N2O4/c20-16(14-12-5-6-13(23-12)15(14)17(21)22)19-10-3-4-11-9(8-10)2-1-7-18-11/h1-8,12-15H,(H,19,20)(H,21,22)/p-1/t12-,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6156 kcal/mol

Physical Properties
Molecular Weight: 309.301 g/mol	logS: -2.8909	SlogP: 0.4928	Reactive groups: 0

Topological Properties
Globularity: 0.0827812	Sterimol/B1: 2.41021	Sterimol/B2: 4.37651	Sterimol/B3: 4.42187
Sterimol/B4: 6.08457	Sterimol/L: 15.9807

Surface and Volume Properties
Accessible surface: 519.081	Positive charged surface: 285.598	Negative charged surface: 228.079	Volume: 274.875
Hydrophobic surface: 323.943	Hydrophilic surface: 195.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs03786058
PUBCHEM-ZINC06534126