PUBCHEM-ZINC00118441

MMsINC code: MMs02633723

• Type: Neutral
• Formula: C₁₅H₂₀O₈
• SMILES: O1\C(=C/C(OCC)=O)\C(C2CC1(O)C1OC2CO1)C(OCC)=O
• InChI: InChI=1/C15H20O8/c1-3-19-11(16)5-9-12(13(17)20-4-2)8-6-15(18,23-9)14-21-7-10(8)22-14/h5,8,10,12,14,18H,3-4,6-7H2,1-2H3/b9-5-/t8-,10+,12-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=114.616 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.317 g/mol
• logS: -2.15406
• SlogP: 0.0929
• Reactive groups: 0

Topological Properties

• Globularity: 0.157358
• Sterimol/B1: 3.50126
• Sterimol/B2: 4.96394
• Sterimol/B3: 5.89435
• Sterimol/B4: 7.26469
• Sterimol/L: 13.1718

Surface and Volume Properties

• Accessible surface: 552.478
• Positive charged surface: 409.822
• Negative charged surface: 142.656
• Volume: 285
• Hydrophobic surface: 373.407
• Hydrophilic surface: 179.071

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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