MMsINC Database Search


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

MMsINC code: MMs02091750

Type: Neutral
Formula: C₁₅H₁₀O₈

SMILES:

O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2O

InChI:

InChI=1/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.804 kcal/mol

Physical Properties
Molecular Weight: 318.237 g/mol	logS: -2.41282	SlogP: 1.7165	Reactive groups: 1

Topological Properties
Globularity: 0.0480547	Sterimol/B1: 2.14611	Sterimol/B2: 3.50224	Sterimol/B3: 4.3433
Sterimol/B4: 5.91509	Sterimol/L: 14.7484

Surface and Volume Properties
Accessible surface: 506.004	Positive charged surface: 313.355	Negative charged surface: 192.649	Volume: 254.25
Hydrophobic surface: 198.06	Hydrophilic surface: 307.944

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.