NCID-ZINC04744198

MMsINC code: MMs02399842

• Type: Neutral
• Formula: C₂₈H₄₀O₆
• SMILES: O(C(=O)\C=C(/C(C)C)\C)C1CC(C(=O)C)C(C)C2(O)CC3C(CCC4=CC(=O)CCC34C)C12O
• InChI: InChI=1/C28H40O6/c1-15(2)16(3)11-25(31)34-24-13-21(18(5)29)17(4)27(32)14-23-22(28(24,27)33)8-7-19-12-20(30)9-10-26(19,23)6/h11-12,15,17,21-24,32-33H,7-10,13-14H2,1-6H3/b16-11-/t17-,21+,22+,23-,24+,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=181.397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.622 g/mol
• logS: -5.34413
• SlogP: 3.9332
• Reactive groups: 1

Topological Properties

• Globularity: 0.12782
• Sterimol/B1: 2.6451
• Sterimol/B2: 3.39964
• Sterimol/B3: 5.52772
• Sterimol/B4: 9.66296
• Sterimol/L: 16.6153

Surface and Volume Properties

• Accessible surface: 726.495
• Positive charged surface: 494.502
• Negative charged surface: 231.993
• Volume: 466.25
• Hydrophobic surface: 544.599
• Hydrophilic surface: 181.896

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