MDPI-ZINC04268184

MMsINC code: MMs02186421

• Type: Neutral
• Formula: C₂₇H₃₈O₈
• SMILES: O1C2C34C(C5(C(CC3OC1(C)C)C(CCC5OC(=O)C)(C)C)C)C(OC(=O)C)CC2(O)C(=C)C4=O
• InChI: InChI=1/C27H38O8/c1-13-21(30)27-19-11-17-23(4,5)10-9-18(33-15(3)29)25(17,8)20(27)16(32-14(2)28)12-26(13,31)22(27)35-24(6,7)34-19/h16-20,22,31H,1,9-12H2,2-8H3/t16-,17-,18-,19-,20-,22-,25+,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=175.11 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.593 g/mol
• logS: -5.21063
• SlogP: 3.0924
• Reactive groups: 1

Topological Properties

• Globularity: 0.379634
• Sterimol/B1: 2.15714
• Sterimol/B2: 4.15935
• Sterimol/B3: 7.94771
• Sterimol/B4: 8.14838
• Sterimol/L: 13.1222

Surface and Volume Properties

• Accessible surface: 650.486
• Positive charged surface: 418.911
• Negative charged surface: 231.574
• Volume: 459.625
• Hydrophobic surface: 453.973
• Hydrophilic surface: 196.513

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 0