NCID-ZINC04972276

MMsINC code: MMs02420971

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: O(C(=O)C)C1CC2C3C(CCC2(C)C1C(=O)C)C1(C(=CC(=O)CC1)C(O)(C3)C)C
• InChI: InChI=1/C24H34O5/c1-13(25)21-19(29-14(2)26)11-18-16-12-24(5,28)20-10-15(27)6-8-22(20,3)17(16)7-9-23(18,21)4/h10,16-19,21,28H,6-9,11-12H2,1-5H3/t16-,17+,18-,19-,21+,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=140.081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -4.59141
• SlogP: 3.626
• Reactive groups: 1

Topological Properties

• Globularity: 0.143437
• Sterimol/B1: 2.19826
• Sterimol/B2: 3.08959
• Sterimol/B3: 4.90287
• Sterimol/B4: 8.07487
• Sterimol/L: 15.7624

Surface and Volume Properties

• Accessible surface: 622.056
• Positive charged surface: 402.71
• Negative charged surface: 219.346
• Volume: 392.625
• Hydrophobic surface: 441.55
• Hydrophilic surface: 180.506

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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