PUBCHEM-ZINC06563074

MMsINC code: MMs03797078

• Type: Neutral
• Formula: C₂₃H₃₆O₆
• SMILES: O(C(=O)C)C1CC2CCC3C(CCC4(C)C3(O)C(O)CC4C(OC)=O)C2(CC1)C
• InChI: InChI=1/C23H36O6/c1-13(24)29-15-7-9-21(2)14(11-15)5-6-17-16(21)8-10-22(3)18(20(26)28-4)12-19(25)23(17,22)27/h14-19,25,27H,5-12H2,1-4H3/t14-,15-,16+,17-,18-,19-,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=168.471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.535 g/mol
• logS: -4.01415
• SlogP: 2.8357
• Reactive groups: 0

Topological Properties

• Globularity: 0.133682
• Sterimol/B1: 3.10105
• Sterimol/B2: 4.49754
• Sterimol/B3: 5.64522
• Sterimol/B4: 5.70244
• Sterimol/L: 17.3113

Surface and Volume Properties

• Accessible surface: 628.624
• Positive charged surface: 473.401
• Negative charged surface: 155.223
• Volume: 395.75
• Hydrophobic surface: 471.236
• Hydrophilic surface: 157.388

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1