NCID-ZINC04744100

MMsINC code: MMs02399793

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O(C(=O)CCC(O)=O)C1CC2CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)C)C
• InChI: InChI=1/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-22(30)9-8-21(28)29)10-11-24(15,2)23(17)20(27)13-25(18,19)3/h15-19,23H,4-13H2,1-3H3,(H,28,29)/t15-,16-,17+,18-,19+,23-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=127.223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -4.49697
• SlogP: 4.1899
• Reactive groups: 1

Topological Properties

• Globularity: 0.11478
• Sterimol/B1: 2.32971
• Sterimol/B2: 3.23385
• Sterimol/B3: 5.67821
• Sterimol/B4: 7.73515
• Sterimol/L: 19.8137

Surface and Volume Properties

• Accessible surface: 666.571
• Positive charged surface: 451.062
• Negative charged surface: 215.51
• Volume: 417.875
• Hydrophobic surface: 467.519
• Hydrophilic surface: 199.052

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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