AURORAFEINCHEMIE-ZINC05529878

MMsINC code: MMs00476082

• Type: Neutral
• Formula: C₂₃H₃₂O₅S
• SMILES: S(CC(=O)C1(O)CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CC(O)=O
• InChI: InChI=1/C23H32O5S/c1-21-8-5-15(24)11-14(21)3-4-16-17(21)6-9-22(2)18(16)7-10-23(22,28)19(25)12-29-13-20(26)27/h11,16-18,28H,3-10,12-13H2,1-2H3,(H,26,27)/t16-,17-,18+,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=209.774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.57 g/mol
• logS: -5.78314
• SlogP: 3.6363
• Reactive groups: 1

Topological Properties

• Globularity: 0.0722111
• Sterimol/B1: 2.17543
• Sterimol/B2: 4.15195
• Sterimol/B3: 5.01247
• Sterimol/B4: 5.75641
• Sterimol/L: 20.2987

Surface and Volume Properties

• Accessible surface: 635.505
• Positive charged surface: 418.158
• Negative charged surface: 217.347
• Volume: 391.375
• Hydrophobic surface: 402.221
• Hydrophilic surface: 233.284

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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