PUBCHEM-ZINC04340287

MMsINC code: MMs03114948

• Type: Neutral
• Formula: C₁₈H₂₂O₅S
• SMILES: S(Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C)(O)(=O)=O
• InChI: InChI=1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=99.337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.435 g/mol
• logS: -4.65738
• SlogP: 2.72767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808568
• Sterimol/B1: 2.13633
• Sterimol/B2: 3.98205
• Sterimol/B3: 4.45233
• Sterimol/B4: 4.95891
• Sterimol/L: 16.2368

Surface and Volume Properties

• Accessible surface: 528.354
• Positive charged surface: 308.114
• Negative charged surface: 220.24
• Volume: 306.125
• Hydrophobic surface: 342.262
• Hydrophilic surface: 186.092

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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