PUBCHEM-ZINC06067629

MMsINC code: MMs03520579

• Type: Neutral
• Formula: C₁₉H₃₀O₆S
• SMILES: S(OC1CC2=CCC3C4CC(O)C(O)C4(CCC3C2(CC1)C)C)(O)(=O)=O
• InChI: InChI=1/C19H30O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-17,20-21H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=111.778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.509 g/mol
• logS: -3.69007
• SlogP: 1.9032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0867464
• Sterimol/B1: 2.20982
• Sterimol/B2: 2.56892
• Sterimol/B3: 4.78007
• Sterimol/B4: 5.76296
• Sterimol/L: 17.1664

Surface and Volume Properties

• Accessible surface: 568.199
• Positive charged surface: 368.077
• Negative charged surface: 200.122
• Volume: 346
• Hydrophobic surface: 307.393
• Hydrophilic surface: 260.806

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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