NCID-ZINC05839294

MMsINC code: MMs02505274

• Type: Neutral
• Formula: C₃₂H₅₆O₇
• SMILES: O(CC(C)C)C1C(=C)C(OCC(C)C)C2C(O)(CC(C)C2O)C(=O)C(\C=C\C(C)(C)C(O)C1OCC(C)C)C
• InChI: InChI=1/C32H56O7/c1-18(2)15-37-26-23(9)27(38-16-19(3)4)28(39-17-20(5)6)30(35)31(10,11)13-12-21(7)29(34)32(36)14-22(8)25(33)24(26)32/h12-13,18-22,24-28,30,33,35-36H,9,14-17H2,1-8,10-11H3/b13-12+/t21-,22-,24+,25-,26-,27-,28+,30+,32+/m0/s1

Potential Energy
Epot(MMFF94)=263.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.793 g/mol
• logS: -4.29455
• SlogP: 4.5763
• Reactive groups: 0

Topological Properties

• Globularity: 0.375123
• Sterimol/B1: 2.1647
• Sterimol/B2: 5.20784
• Sterimol/B3: 5.82659
• Sterimol/B4: 11.5211
• Sterimol/L: 14.2328

Surface and Volume Properties

• Accessible surface: 743.968
• Positive charged surface: 543.946
• Negative charged surface: 200.021
• Volume: 575.75
• Hydrophobic surface: 505.214
• Hydrophilic surface: 238.754

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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