MMsINC Database Search


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MMsINC code: MMs03033286

Type: Neutral
Formula: C₁₇H₂₀O₈

SMILES:

O1CC2(O)C(CC1(OCC)C)C(=O)c1c(C2=O)c(O)cc(OC)c1O

InChI:

InChI=1/C17H20O8/c1-4-24-16(2)6-8-13(19)12-11(15(21)17(8,22)7-25-16)9(18)5-10(23-3)14(12)20/h5,8,18,20,22H,4,6-7H2,1-3H3/t8-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.191 kcal/mol

Physical Properties
Molecular Weight: 352.339 g/mol	logS: -2.37023	SlogP: 1.0057	Reactive groups: 0

Topological Properties
Globularity: 0.118849	Sterimol/B1: 3.60057	Sterimol/B2: 4.42682	Sterimol/B3: 4.70036
Sterimol/B4: 5.50074	Sterimol/L: 17.0464

Surface and Volume Properties
Accessible surface: 555.933	Positive charged surface: 394.276	Negative charged surface: 161.657	Volume: 306.875
Hydrophobic surface: 326.736	Hydrophilic surface: 229.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.