NCID-ZINC05104229

MMsINC code: MMs02440567

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O1CC(=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1OC(=O)C)C
• InChI: InChI=1/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17-,18-,19-,20-,22-,23+,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=188.765 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -4.6784
• SlogP: 3.1459
• Reactive groups: 0

Topological Properties

• Globularity: 0.203912
• Sterimol/B1: 2.97226
• Sterimol/B2: 3.00369
• Sterimol/B3: 6.1713
• Sterimol/B4: 7.77922
• Sterimol/L: 15.2043

Surface and Volume Properties

• Accessible surface: 625.493
• Positive charged surface: 422.629
• Negative charged surface: 202.864
• Volume: 409.375
• Hydrophobic surface: 422.406
• Hydrophilic surface: 203.087

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