MMsINC Database Search


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

MMsINC code: MMs00829717

Type: Ionized
Formula: C₁₅H₉O₄-

SMILES:

o1c2c(cc(O)cc2)c(C(=O)[O-])c1-c1ccccc1

InChI:

InChI=1/C15H10O4/c16-10-6-7-12-11(8-10)13(15(17)18)14(19-12)9-4-2-1-3-5-9/h1-8,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9196 kcal/mol

Physical Properties
Molecular Weight: 253.233 g/mol	logS: -5.09329	SlogP: 2.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0198905	Sterimol/B1: 2.55472	Sterimol/B2: 3.0163	Sterimol/B3: 4.11535
Sterimol/B4: 5.36617	Sterimol/L: 14.513

Surface and Volume Properties
Accessible surface: 449.472	Positive charged surface: 218.549	Negative charged surface: 225.51	Volume: 228.375
Hydrophobic surface: 319.916	Hydrophilic surface: 129.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00829716
CHEMDIV-ZINC00041691