PUBCHEM-ZINC05761803

MMsINC code: MMs03375147

• Type: Neutral
• Formula: C₂₃H₄₀O₅
• SMILES: O1C(O)(C(C(=O)C(C\C(=C/CC)\C)C)C)C(C)C(O)C(C)C1C(C(=O)CC)C
• InChI: InChI=1/C23H40O5/c1-9-11-13(3)12-14(4)20(25)17(7)23(27)18(8)21(26)16(6)22(28-23)15(5)19(24)10-2/h11,14-18,21-22,26-27H,9-10,12H2,1-8H3/b13-11-/t14-,15-,16-,17+,18+,21+,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=93.6992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.568 g/mol
• logS: -3.64395
• SlogP: 3.9098
• Reactive groups: 1

Topological Properties

• Globularity: 0.168015
• Sterimol/B1: 2.44553
• Sterimol/B2: 5.55492
• Sterimol/B3: 6.59844
• Sterimol/B4: 7.8183
• Sterimol/L: 15.6376

Surface and Volume Properties

• Accessible surface: 681.763
• Positive charged surface: 490.322
• Negative charged surface: 191.441
• Volume: 419.75
• Hydrophobic surface: 488.723
• Hydrophilic surface: 193.04

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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