AURORAFEINCHEMIE-ZINC04027237

MMsINC code: MMs00462085

• Type: Neutral
• Formula: C₂₄H₃₂O₅
• SMILES: OC1(CCC2C3C(=CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C)C(=O)COC(=O)C
• InChI: InChI=1/C24H32O5/c1-14-11-17-18(22(3)8-5-16(26)12-20(14)22)6-9-23(4)19(17)7-10-24(23,28)21(27)13-29-15(2)25/h6,12,14,17,19,28H,5,7-11,13H2,1-4H3/t14-,17-,19+,22+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=125.107 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.515 g/mol
• logS: -4.69688
• SlogP: 3.5477
• Reactive groups: 1

Topological Properties

• Globularity: 0.106075
• Sterimol/B1: 2.21279
• Sterimol/B2: 4.03358
• Sterimol/B3: 4.49919
• Sterimol/B4: 8.16504
• Sterimol/L: 18.594

Surface and Volume Properties

• Accessible surface: 629.984
• Positive charged surface: 408.738
• Negative charged surface: 221.245
• Volume: 391.75
• Hydrophobic surface: 435.779
• Hydrophilic surface: 194.205

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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