AURORAFEINCHEMIE-ZINC04083607

MMsINC code: MMs00467513

• Type: Neutral
• Formula: C₂₅H₃₆O₄
• SMILES: O1C2(C(OC1(C)C)CC1C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CC
• InChI: InChI=1/C25H36O4/c1-6-20(27)25-21(28-22(2,3)29-25)14-19-17-8-7-15-13-16(26)9-11-23(15,4)18(17)10-12-24(19,25)5/h13,17-19,21H,6-12,14H2,1-5H3/t17-,18+,19+,21-,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=148.21 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.559 g/mol
• logS: -6.14982
• SlogP: 4.9976
• Reactive groups: 1

Topological Properties

• Globularity: 0.166646
• Sterimol/B1: 2.17516
• Sterimol/B2: 3.85278
• Sterimol/B3: 4.52857
• Sterimol/B4: 8.27453
• Sterimol/L: 15.757

Surface and Volume Properties

• Accessible surface: 603.788
• Positive charged surface: 400.152
• Negative charged surface: 203.636
• Volume: 400.875
• Hydrophobic surface: 447.482
• Hydrophilic surface: 156.306

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 0