MMsINC Database Search


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MMsINC code: MMs01786985

Type: Neutral
Formula: C₁₇H₂₀O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C(C)=C(c2cc1)C

InChI:

InChI=1/C17H20O8/c1-7-8(2)16(22)24-11-5-9(3-4-10(7)11)23-17-15(21)14(20)13(19)12(6-18)25-17/h3-5,12-15,17-21H,6H2,1-2H3/t12-,13+,14+,15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.542 kcal/mol

Physical Properties
Molecular Weight: 352.339 g/mol	logS: -2.53078	SlogP: -0.4223	Reactive groups: 0

Topological Properties
Globularity: 0.0527537	Sterimol/B1: 2.51142	Sterimol/B2: 3.755	Sterimol/B3: 4.38051
Sterimol/B4: 6.31403	Sterimol/L: 16.2133

Surface and Volume Properties
Accessible surface: 570.146	Positive charged surface: 380.28	Negative charged surface: 189.866	Volume: 306.875
Hydrophobic surface: 338.165	Hydrophilic surface: 231.981

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules: no related molecules available.