MMsINC Database Search


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

MMsINC code: MMs03266232

Type: Tautomer
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C3C1=CC(=O)C(C(=O)C)=C3O)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C17H14O7/c1-5-14(21)11(7(3)19)17-13(15(5)22)12-9(24-17)4-8(20)10(6(2)18)16(12)23/h4,12,21-23H,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.009 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.1425	SlogP: 1.95252	Reactive groups: 1

Topological Properties
Globularity: 0.0824219	Sterimol/B1: 2.24856	Sterimol/B2: 3.3737	Sterimol/B3: 3.76736
Sterimol/B4: 8.10655	Sterimol/L: 14.2603

Surface and Volume Properties
Accessible surface: 523.264	Positive charged surface: 294.946	Negative charged surface: 228.318	Volume: 284.125
Hydrophobic surface: 331.078	Hydrophilic surface: 192.186

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs03266229
PUBCHEM-ZINC05424910