PUBCHEM-ZINC06224494

MMsINC code: MMs03619520

• Type: Neutral
• Formula: C₂₁H₃₄O₅S
• SMILES: S(OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC)(O)(=O)=O
• InChI: InChI=1/C21H34O5S/c1-4-21(26-27(23,24)25)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h5,15-18,22H,4,6-13H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=185.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.564 g/mol
• logS: -4.62336
• SlogP: 3.7126
• Reactive groups: 0

Topological Properties

• Globularity: 0.232715
• Sterimol/B1: 2.33101
• Sterimol/B2: 2.55464
• Sterimol/B3: 6.20784
• Sterimol/B4: 6.64737
• Sterimol/L: 15.0956

Surface and Volume Properties

• Accessible surface: 553.465
• Positive charged surface: 376.334
• Negative charged surface: 177.131
• Volume: 365.75
• Hydrophobic surface: 362.16
• Hydrophilic surface: 191.305

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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