NCID-ZINC04803420

MMsINC code: MMs02408005

• Type: Neutral
• Formula: C₂₅H₃₈O₆
• SMILES: O(C)C1C2(C(CC1OC(=O)CCC(O)=O)C1C(CC2)C2(C(CC(OC)CC2)=CC1)C)C
• InChI: InChI=1/C25H38O6/c1-24-11-9-16(29-3)13-15(24)5-6-17-18(24)10-12-25(2)19(17)14-20(23(25)30-4)31-22(28)8-7-21(26)27/h5,16-20,23H,6-14H2,1-4H3,(H,26,27)/t16-,17+,18-,19-,20-,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=137.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.573 g/mol
• logS: -4.27317
• SlogP: 4.3657
• Reactive groups: 1

Topological Properties

• Globularity: 0.0523946
• Sterimol/B1: 1.97856
• Sterimol/B2: 4.81731
• Sterimol/B3: 5.13479
• Sterimol/B4: 5.75638
• Sterimol/L: 21.3571

Surface and Volume Properties

• Accessible surface: 704.684
• Positive charged surface: 544.464
• Negative charged surface: 160.22
• Volume: 428.25
• Hydrophobic surface: 532.263
• Hydrophilic surface: 172.421

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