AURORAFEINCHEMIE-ZINC03985080

MMsINC code: MMs00459890

• Type: Neutral
• Formula: C₂₅H₃₆O₅
• SMILES: O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C(=O)CC=O
• InChI: InChI=1/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,12,16-19,21,27H,6-11,13-14H2,1-4H3/t16-,17+,18-,19-,21+,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=146.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.558 g/mol
• logS: -5.00782
• SlogP: 3.9684
• Reactive groups: 1

Topological Properties

• Globularity: 0.120375
• Sterimol/B1: 3.77365
• Sterimol/B2: 3.94384
• Sterimol/B3: 4.30611
• Sterimol/B4: 6.49564
• Sterimol/L: 16.7686

Surface and Volume Properties

• Accessible surface: 624.047
• Positive charged surface: 426.199
• Negative charged surface: 197.848
• Volume: 409.625
• Hydrophobic surface: 413.095
• Hydrophilic surface: 210.952

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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