PUBCHEM-ZINC06037481

MMsINC code: MMs03507524

• Type: Neutral
• Formula: C₁₈H₂₂O₈S
• SMILES: S(Oc1cc(O)c2c(\C=C\CCCC(=O)CCCC(OC2=O)C)c1)(O)(=O)=O
• InChI: InChI=1/C18H22O8S/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(26-27(22,23)24)11-16(20)17(13)18(21)25-12/h3,7,10-12,20H,2,4-6,8-9H2,1H3,(H,22,23,24)/b7-3+/t12-/m0/s1

Potential Energy
Epot(MMFF94)=101.971 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.432 g/mol
• logS: -3.43881
• SlogP: 2.4899
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753081
• Sterimol/B1: 2.17463
• Sterimol/B2: 2.29357
• Sterimol/B3: 4.08202
• Sterimol/B4: 9.22928
• Sterimol/L: 15.7561

Surface and Volume Properties

• Accessible surface: 573.723
• Positive charged surface: 343.482
• Negative charged surface: 230.24
• Volume: 340.75
• Hydrophobic surface: 326.878
• Hydrophilic surface: 246.845

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1