MMsINC Database Search


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

MMsINC code: MMs02288948

Type: Neutral
Formula: C₁₆H₁₀O₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C2=Cc3c(OC12O)cccc3

InChI:

InChI=1/C16H10O5/c17-10-5-6-11-14(8-10)21-16(19)12(15(11)18)7-9-3-1-2-4-13(9)20-16/h1-8,17,19H/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3165 kcal/mol

Physical Properties
Molecular Weight: 282.251 g/mol	logS: -3.91897	SlogP: 2.0894	Reactive groups: 1

Topological Properties
Globularity: 0.0488189	Sterimol/B1: 2.32936	Sterimol/B2: 4.11487	Sterimol/B3: 4.50228
Sterimol/B4: 4.51448	Sterimol/L: 14.6764

Surface and Volume Properties
Accessible surface: 477.184	Positive charged surface: 252.682	Negative charged surface: 224.502	Volume: 242.875
Hydrophobic surface: 331.737	Hydrophilic surface: 145.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

Ions/Tautomers related molecules: no related molecules available.