MMsINC Database Search


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

MMsINC code: MMs00103482

Type: Ionized
Formula: C₁₇H₁₃N₂O₄-

SMILES:

o1c2c(nc1-c1cc(NC(=O)CCC(=O)[O-])ccc1)cccc2

InChI:

InChI=1/C17H14N2O4/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.438 kcal/mol

Physical Properties
Molecular Weight: 309.301 g/mol	logS: -4.92277	SlogP: 1.9634	Reactive groups: 0

Topological Properties
Globularity: 0.00495662	Sterimol/B1: 2.36798	Sterimol/B2: 2.37328	Sterimol/B3: 3.65935
Sterimol/B4: 7.66637	Sterimol/L: 17.7498

Surface and Volume Properties
Accessible surface: 561.696	Positive charged surface: 301.548	Negative charged surface: 260.148	Volume: 284
Hydrophobic surface: 380.783	Hydrophilic surface: 180.913

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

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:

MMs00103481
ASINEX-ZINC00267334