PUBCHEM-ZINC05954613

MMsINC code: MMs03458554

• Type: Neutral
• Formula: C₂₁H₃₈O₇
• SMILES: O1C(CC)C(C)C(O)C(C)C(=O)C(CC(O)(C)C(O)C(C)C(O)C(C)C1=O)C
• InChI: InChI=1/C21H38O7/c1-8-15-11(3)17(23)12(4)16(22)10(2)9-21(7,27)19(25)13(5)18(24)14(6)20(26)28-15/h10-15,17-19,23-25,27H,8-9H2,1-7H3/t10-,11-,12-,13-,14+,15+,17+,18+,19-,21-/m1/s1

Potential Energy
Epot(MMFF94)=178.547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.528 g/mol
• logS: -1.78485
• SlogP: 1.2952
• Reactive groups: 0

Topological Properties

• Globularity: 0.16117
• Sterimol/B1: 3.35051
• Sterimol/B2: 4.40311
• Sterimol/B3: 6.08636
• Sterimol/B4: 6.48668
• Sterimol/L: 14.0462

Surface and Volume Properties

• Accessible surface: 588.627
• Positive charged surface: 406.344
• Negative charged surface: 182.283
• Volume: 398.875
• Hydrophobic surface: 365.871
• Hydrophilic surface: 222.756

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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