MMsINC Database Search


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

MMsINC code: MMs02579212

Type: Ionized
Formula: C₁₇H₁₁O₄-

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H12O4/c1-10-6-7-13-14(18)9-16(21-15(13)8-10)11-4-2-3-5-12(11)17(19)20/h2-9H,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5413 kcal/mol

Physical Properties
Molecular Weight: 279.271 g/mol	logS: -5.25226	SlogP: 1.97472	Reactive groups: 1

Topological Properties
Globularity: 0.0976634	Sterimol/B1: 2.59949	Sterimol/B2: 3.09707	Sterimol/B3: 5.01949
Sterimol/B4: 6.9669	Sterimol/L: 14.5333

Surface and Volume Properties
Accessible surface: 492.276	Positive charged surface: 245.035	Negative charged surface: 247.241	Volume: 257.75
Hydrophobic surface: 377.359	Hydrophilic surface: 114.917

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:

MMs02579211
OTAVA-ZINC01993277