NCID-ZINC05640861

MMsINC code: MMs02482003

• Type: Neutral
• Formula: C₂₄H₃₆O₇
• 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/C24H36O7/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/h8,19-21,28H,2,7,9-14H2,1,3-6H3/b15-8+/t19-,20+,21+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=215.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.545 g/mol
• logS: -3.45054
• SlogP: 3.7793
• Reactive groups: 0

Topological Properties

• Globularity: 0.290133
• Sterimol/B1: 2.24101
• Sterimol/B2: 2.85402
• Sterimol/B3: 6.75551
• Sterimol/B4: 8.70933
• Sterimol/L: 15.0165

Surface and Volume Properties

• Accessible surface: 611.817
• Positive charged surface: 385.12
• Negative charged surface: 226.697
• Volume: 418.875
• Hydrophobic surface: 448.439
• Hydrophilic surface: 163.378

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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