NCID-ZINC05339082

MMsINC code: MMs02452250

• Type: Neutral
• Formula: C₂₅H₃₈O₅
• SMILES: O(C=O)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C25H38O5/c1-15(4-9-23(28)29)19-7-8-20-18-6-5-16-12-17(30-14-26)10-11-24(16,2)21(18)13-22(27)25(19,20)3/h14-21H,4-13H2,1-3H3,(H,28,29)/t15-,16+,17+,18-,19+,20+,21-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=189.713 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.574 g/mol
• logS: -6.03813
• SlogP: 4.8668
• Reactive groups: 0

Topological Properties

• Globularity: 0.109745
• Sterimol/B1: 3.10893
• Sterimol/B2: 3.9765
• Sterimol/B3: 5.16193
• Sterimol/B4: 5.70317
• Sterimol/L: 19.6186

Surface and Volume Properties

• Accessible surface: 641.797
• Positive charged surface: 427.392
• Negative charged surface: 214.405
• Volume: 410
• Hydrophobic surface: 389.678
• Hydrophilic surface: 252.119

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1