NCID-ZINC05640856

MMsINC code: MMs02482000

• Type: Neutral
• Formula: C₂₄H₃₈O₇
• SMILES: O1C2(CCC(CC(OC(=O)C)C(O)(CC\C=C(/CCC2OC(=O)C)\C)C)C(C)C1=O)C
• InChI: InChI=1/C24H38O7/c1-15-8-7-12-23(5,28)21(30-18(4)26)14-19-11-13-24(6,31-22(27)16(19)2)20(10-9-15)29-17(3)25/h8,16,19-21,28H,7,9-14H2,1-6H3/b15-8+/t16-,19+,20+,21+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=201.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.561 g/mol
• logS: -3.34826
• SlogP: 3.8592
• Reactive groups: 0

Topological Properties

• Globularity: 0.373052
• Sterimol/B1: 2.39593
• Sterimol/B2: 2.42122
• Sterimol/B3: 7.6986
• Sterimol/B4: 9.04707
• Sterimol/L: 13.7432

Surface and Volume Properties

• Accessible surface: 654.812
• Positive charged surface: 423.113
• Negative charged surface: 231.699
• Volume: 427.125
• Hydrophobic surface: 476.584
• Hydrophilic surface: 178.228

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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