MMsINC Database Search


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

MMsINC code: MMs00465531

Type: Neutral
Formula: C₁₈H₁₄O₁₀

SMILES:

O(C(OC(C(OC(Oc1ccccc1)=O)C(O)=O)C(O)=O)=O)c1ccccc1

InChI:

InChI=1/C18H14O10/c19-15(20)13(27-17(23)25-11-7-3-1-4-8-11)14(16(21)22)28-18(24)26-12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1696 kcal/mol

Physical Properties
Molecular Weight: 390.3 g/mol	logS: -4.01686	SlogP: 2.324	Reactive groups: 0

Topological Properties
Globularity: 0.0404294	Sterimol/B1: 2.40604	Sterimol/B2: 4.32149	Sterimol/B3: 4.57101
Sterimol/B4: 4.88387	Sterimol/L: 20.3769

Surface and Volume Properties
Accessible surface: 649.107	Positive charged surface: 329.339	Negative charged surface: 319.768	Volume: 325.5
Hydrophobic surface: 405.202	Hydrophilic surface: 243.905

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00465532
AURORAFEINCHEMIE-ZINC04071769