NCID-ZINC04994982

MMsINC code: MMs02425876

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)(C3)C)C)C(=O)C
• InChI: InChI=1/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19-,21-,22-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=159.986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -4.4098
• SlogP: 3.7701
• Reactive groups: 1

Topological Properties

• Globularity: 0.171469
• Sterimol/B1: 2.93572
• Sterimol/B2: 3.07746
• Sterimol/B3: 6.08214
• Sterimol/B4: 6.67748
• Sterimol/L: 15.9849

Surface and Volume Properties

• Accessible surface: 597.987
• Positive charged surface: 371.151
• Negative charged surface: 226.836
• Volume: 389.75
• Hydrophobic surface: 431.493
• Hydrophilic surface: 166.494

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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