MMsINC Database Search


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MMsINC code: MMs03687851

Type: Neutral
Formula: C₁₅H₂₀O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc(OC)ccc1C(=O)C

InChI:

InChI=1/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12+,13+,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.873 kcal/mol

Physical Properties
Molecular Weight: 328.317 g/mol	logS: -1.15996	SlogP: -0.9235	Reactive groups: 0

Topological Properties
Globularity: 0.115866	Sterimol/B1: 2.52223	Sterimol/B2: 2.81003	Sterimol/B3: 4.46788
Sterimol/B4: 9.24507	Sterimol/L: 12.5076

Surface and Volume Properties
Accessible surface: 548.297	Positive charged surface: 402.279	Negative charged surface: 146.018	Volume: 290.125
Hydrophobic surface: 344.442	Hydrophilic surface: 203.855

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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

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Ions/Tautomers related molecules: no related molecules available.