MMsINC Database Search


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

MMsINC code: MMs00074177

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

o1c2c(cc(OCc3ccccc3)cc2)c(C(=O)[O-])c1C

InChI:

InChI=1/C17H14O4/c1-11-16(17(18)19)14-9-13(7-8-15(14)21-11)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2863 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -5.19173	SlogP: 2.95012	Reactive groups: 0

Topological Properties
Globularity: 0.0205538	Sterimol/B1: 2.78231	Sterimol/B2: 2.80803	Sterimol/B3: 4.60395
Sterimol/B4: 4.88289	Sterimol/L: 16.7184

Surface and Volume Properties
Accessible surface: 518.48	Positive charged surface: 271.936	Negative charged surface: 240.799	Volume: 264.75
Hydrophobic surface: 418.208	Hydrophilic surface: 100.272

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00074176
ASINEX-ZINC00096571