MMsINC Database Search


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

MMsINC code: MMs03368961

Type: Neutral
Formula: C₂₀H₁₄O₆

SMILES:

o1cc(C(=O)c2ccc(cc2)C)c(C(O)=O)c1-c1ccccc1C(O)=O

InChI:

InChI=1/C20H14O6/c1-11-6-8-12(9-7-11)17(21)15-10-26-18(16(15)20(24)25)13-4-2-3-5-14(13)19(22)23/h2-10H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0392 kcal/mol

Physical Properties
Molecular Weight: 350.326 g/mol	logS: -5.86424	SlogP: 3.88242	Reactive groups: 0

Topological Properties
Globularity: 0.0294504	Sterimol/B1: 2.65623	Sterimol/B2: 4.26122	Sterimol/B3: 4.49824
Sterimol/B4: 6.42799	Sterimol/L: 17.6275

Surface and Volume Properties
Accessible surface: 576.56	Positive charged surface: 299.21	Negative charged surface: 277.35	Volume: 312.875
Hydrophobic surface: 382.371	Hydrophilic surface: 194.189

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03368962
PUBCHEM-ZINC05745555