AURORAFEINCHEMIE-ZINC03985079

MMsINC code: MMs00459885

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=146.475 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: 0.125054
• Sterimol/B1: 2.33506
• Sterimol/B2: 2.3623
• Sterimol/B3: 5.90008
• Sterimol/B4: 8.00588
• Sterimol/L: 16.1949

Surface and Volume Properties

• Accessible surface: 618.571
• Positive charged surface: 423.994
• Negative charged surface: 194.577
• Volume: 408.875
• Hydrophobic surface: 418.386
• Hydrophilic surface: 200.185

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