AURORAFEINCHEMIE-ZINC04082910

MMsINC code: MMs00467405

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CC
• InChI: InChI=1/C24H34O6/c1-4-20(28)30-13-19(27)24(29)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)21(16)18(26)12-23(17,24)3/h11,16-18,21,26,29H,4-10,12-13H2,1-3H3/t16-,17-,18-,21+,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=177.708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -3.75461
• SlogP: 2.7425
• Reactive groups: 1

Topological Properties

• Globularity: 0.0833202
• Sterimol/B1: 2.8478
• Sterimol/B2: 3.67306
• Sterimol/B3: 4.17998
• Sterimol/B4: 7.37724
• Sterimol/L: 19.1248

Surface and Volume Properties

• Accessible surface: 639.17
• Positive charged surface: 435.513
• Negative charged surface: 203.657
• Volume: 399.25
• Hydrophobic surface: 437.194
• Hydrophilic surface: 201.976

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1