NCID-ZINC05607917

MMsINC code: MMs02480204

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O(C(=O)C)C1C2(C(CC1CC(O)=O)C1C(CC2)C2(C(CC(OC(=O)C)CC2)=CC1)C)C
• InChI: InChI=1/C25H36O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h5,16,18-21,23H,6-13H2,1-4H3,(H,28,29)/t16-,18-,19-,20-,21-,23+,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=134.111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -4.60519
• SlogP: 4.5134
• Reactive groups: 0

Topological Properties

• Globularity: 0.130574
• Sterimol/B1: 3.5511
• Sterimol/B2: 4.33973
• Sterimol/B3: 5.49871
• Sterimol/B4: 6.11314
• Sterimol/L: 17.9632

Surface and Volume Properties

• Accessible surface: 670.675
• Positive charged surface: 454.162
• Negative charged surface: 216.512
• Volume: 419.625
• Hydrophobic surface: 475.616
• Hydrophilic surface: 195.059

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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