MMsINC Database Search


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

MMsINC code: MMs01773713

Type: Ionized
Formula: C₁₇H₁₂NO₅-

SMILES:

o1c(ccc1\C=C(\C#N)/C(OCC)=O)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H13NO5/c1-2-22-17(21)13(10-18)9-14-7-8-15(23-14)11-3-5-12(6-4-11)16(19)20/h3-9H,2H2,1H3,(H,19,20)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6267 kcal/mol

Physical Properties
Molecular Weight: 310.285 g/mol	logS: -5.3632	SlogP: 1.78018	Reactive groups: 0

Topological Properties
Globularity: 0.00467622	Sterimol/B1: 2.37007	Sterimol/B2: 2.39169	Sterimol/B3: 3.44005
Sterimol/B4: 7.61244	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 556.9	Positive charged surface: 284.988	Negative charged surface: 271.912	Volume: 286.375
Hydrophobic surface: 350.939	Hydrophilic surface: 205.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01773712
IBS-ZINC01770515