MMsINC Database Search


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

MMsINC code: MMs02461630

Type: Neutral
Formula: C₁₃H₁₈O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc(C)c(O)cc1

InChI:

InChI=1/C13H18O7/c1-6-4-7(2-3-8(6)15)19-13-12(18)11(17)10(16)9(5-14)20-13/h2-4,9-18H,5H2,1H3/t9-,10+,11+,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.847 kcal/mol

Physical Properties
Molecular Weight: 286.28 g/mol	logS: -0.59583	SlogP: -1.12068	Reactive groups: 0

Topological Properties
Globularity: 0.0761851	Sterimol/B1: 2.52646	Sterimol/B2: 3.80193	Sterimol/B3: 3.97664
Sterimol/B4: 6.45537	Sterimol/L: 13.6542

Surface and Volume Properties
Accessible surface: 502.329	Positive charged surface: 355.243	Negative charged surface: 147.086	Volume: 252.5
Hydrophobic surface: 283.032	Hydrophilic surface: 219.297

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.