SIAL-ZINC00624911

MMsINC code: MMs03913191

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: O1C2C3C(C4C(C2)(C(CC4)C(=O)COC(=O)C)C1O)CCC1=CC(=O)CCC13C
• InChI: InChI=1/C23H30O6/c1-12(24)28-11-18(26)17-6-5-16-15-4-3-13-9-14(25)7-8-22(13,2)20(15)19-10-23(16,17)21(27)29-19/h9,15-17,19-21,27H,3-8,10-11H2,1-2H3/t15-,16+,17-,19-,20-,21-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=143.843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -3.67031
• SlogP: 2.5739
• Reactive groups: 1

Topological Properties

• Globularity: 0.159614
• Sterimol/B1: 3.81858
• Sterimol/B2: 3.88343
• Sterimol/B3: 5.1478
• Sterimol/B4: 6.21135
• Sterimol/L: 16.2102

Surface and Volume Properties

• Accessible surface: 600.107
• Positive charged surface: 408.385
• Negative charged surface: 191.722
• Volume: 370.25
• Hydrophobic surface: 417.38
• Hydrophilic surface: 182.727

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