NCID-ZINC05839298

MMsINC code: MMs02505276

• Type: Neutral
• Formula: C₂₈H₄₄O₅
• SMILES: O(CC(C)C)C12C(C3C=C(CC4C(C=C(C)C4=O)C3(O)C(C)C1OCC(C)C)CO)C2(C)C
• InChI: InChI=1/C28H44O5/c1-15(2)13-32-25-18(6)27(31)21-9-17(5)23(30)20(21)10-19(12-29)11-22(27)24-26(7,8)28(24,25)33-14-16(3)4/h9,11,15-16,18,20-22,24-25,29,31H,10,12-14H2,1-8H3/t18-,20-,21-,22+,24-,25-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=181.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.655 g/mol
• logS: -3.13367
• SlogP: 4.1758
• Reactive groups: 1

Topological Properties

• Globularity: 0.24581
• Sterimol/B1: 3.1445
• Sterimol/B2: 3.20868
• Sterimol/B3: 6.74371
• Sterimol/B4: 8.3636
• Sterimol/L: 14.7664

Surface and Volume Properties

• Accessible surface: 703.69
• Positive charged surface: 498.608
• Negative charged surface: 205.082
• Volume: 473.5
• Hydrophobic surface: 498.661
• Hydrophilic surface: 205.029

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