MMsINC Database Search


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

MMsINC code: MMs00332001

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

O(C)c1cc2-c3c(c(nc(C)c3C(=O)[O-])C)C(=O)Nc2cc1OC

InChI:

InChI=1/C17H16N2O5/c1-7-13-15(14(17(21)22)8(2)18-7)9-5-11(23-3)12(24-4)6-10(9)19-16(13)20/h5-6H,1-4H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9274 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -3.835	SlogP: 1.31184	Reactive groups: 0

Topological Properties
Globularity: 0.0257272	Sterimol/B1: 2.37591	Sterimol/B2: 2.88513	Sterimol/B3: 3.61127
Sterimol/B4: 8.01518	Sterimol/L: 14.5429

Surface and Volume Properties
Accessible surface: 524.463	Positive charged surface: 352.82	Negative charged surface: 162.924	Volume: 290.5
Hydrophobic surface: 390.141	Hydrophilic surface: 134.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00332000
ASINEX-ZINC04387163