NCID-ZINC05339080

MMsINC code: MMs02452246

• Type: Neutral
• Formula: C₂₈H₄₄O₆
• SMILES: O(C(=O)C)C1C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(OC(=O)C)CC2)C)C
• InChI: InChI=1/C28H44O6/c1-16(6-9-25(31)32)21-7-8-22-26-23(11-13-28(21,22)5)27(4)12-10-20(33-17(2)29)14-19(27)15-24(26)34-18(3)30/h16,19-24,26H,6-15H2,1-5H3,(H,31,32)/t16-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=176.762 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.654 g/mol
• logS: -7.49999
• SlogP: 5.6195
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645826
• Sterimol/B1: 1.969
• Sterimol/B2: 3.7406
• Sterimol/B3: 4.30733
• Sterimol/B4: 10.1656
• Sterimol/L: 22.1309

Surface and Volume Properties

• Accessible surface: 741.745
• Positive charged surface: 505.1
• Negative charged surface: 236.645
• Volume: 473
• Hydrophobic surface: 527.347
• Hydrophilic surface: 214.398

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0