SIAL-ZINC04521570

MMsINC code: MMs03916624

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17+,18-,20-,21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=157.721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.55284
• SlogP: 2.3524
• Reactive groups: 1

Topological Properties

• Globularity: 0.130867
• Sterimol/B1: 3.42436
• Sterimol/B2: 4.26718
• Sterimol/B3: 4.46878
• Sterimol/B4: 6.43446
• Sterimol/L: 16.9864

Surface and Volume Properties

• Accessible surface: 608.798
• Positive charged surface: 399.839
• Negative charged surface: 208.959
• Volume: 379.25
• Hydrophobic surface: 410.978
• Hydrophilic surface: 197.82

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