NCID-ZINC05439570

MMsINC code: MMs02462902

• Type: Neutral
• Formula: C₂₉H₄₂O₇
• SMILES: O(C(=O)C)C1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)=CC(=O)C1CC(OC(=O)C)CCC12C
• InChI: InChI=1/C29H42O7/c1-16(7-10-27(33)34-6)21-8-9-22-20-14-25(32)24-13-19(35-17(2)30)11-12-28(24,4)23(20)15-26(29(21,22)5)36-18(3)31/h14,16,19,21-24,26H,7-13,15H2,1-6H3/t16-,19+,21+,22+,23-,24-,26-,28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=201.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.648 g/mol
• logS: -5.43896
• SlogP: 4.807
• Reactive groups: 1

Topological Properties

• Globularity: 0.110536
• Sterimol/B1: 3.37365
• Sterimol/B2: 4.42756
• Sterimol/B3: 5.91366
• Sterimol/B4: 7.85424
• Sterimol/L: 22.2099

Surface and Volume Properties

• Accessible surface: 782.025
• Positive charged surface: 527.551
• Negative charged surface: 254.474
• Volume: 487
• Hydrophobic surface: 592.572
• Hydrophilic surface: 189.453

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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: 1
• Oprea's lead like rule: 0