MDPI-ZINC04268159

MMsINC code: MMs02186404

• Type: Neutral
• Formula: C₂₈H₃₈O₉
• SMILES: O(C(=O)C)C1CCC(C2CC(OC(=O)C)C34C(C12C)C(OC(=O)C)CC(C(=C)C3=O)C4OC(=O)C)(C)C
• InChI: InChI=1/C28H38O9/c1-13-18-11-19(34-14(2)29)23-27(8)20(26(6,7)10-9-21(27)35-15(3)30)12-22(36-16(4)31)28(23,24(13)33)25(18)37-17(5)32/h18-23,25H,1,9-12H2,2-8H3/t18-,19+,20-,21+,22+,23+,25-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=173.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.603 g/mol
• logS: -4.85621
• SlogP: 3.3208
• Reactive groups: 1

Topological Properties

• Globularity: 0.490291
• Sterimol/B1: 1.98407
• Sterimol/B2: 4.50714
• Sterimol/B3: 7.87464
• Sterimol/B4: 8.66891
• Sterimol/L: 13.1125

Surface and Volume Properties

• Accessible surface: 684.154
• Positive charged surface: 412.832
• Negative charged surface: 271.322
• Volume: 483.5
• Hydrophobic surface: 509.015
• Hydrophilic surface: 175.139

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0