MMsINC Database Search


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

MMsINC code: MMs03079477

Type: Neutral
Formula: C₁₅H₁₄O₇

SMILES:

O1c2c(CC(O)C1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2

InChI:

InChI=1/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1648 kcal/mol

Physical Properties
Molecular Weight: 306.27 g/mol	logS: -1.37474	SlogP: 1.34717	Reactive groups: 0

Topological Properties
Globularity: 0.109954	Sterimol/B1: 2.69543	Sterimol/B2: 3.27517	Sterimol/B3: 4.97896
Sterimol/B4: 5.23318	Sterimol/L: 14.6823

Surface and Volume Properties
Accessible surface: 511.864	Positive charged surface: 338.921	Negative charged surface: 172.943	Volume: 258.75
Hydrophobic surface: 230.013	Hydrophilic surface: 281.851

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.