NCID-ZINC05104275

MMsINC code: MMs02440616

• Type: Neutral
• Formula: C₂₉H₄₈O₅
• SMILES: O(C(=O)C)C1CC(=O)C(CC1)(C)C1CCC2(C(CCC2C(CCCC(C)C)C)C1CC(O)=O)C
• InChI: InChI=1/C29H48O5/c1-18(2)8-7-9-19(3)23-10-11-24-22(17-27(32)33)25(13-15-28(23,24)5)29(6)14-12-21(16-26(29)31)34-20(4)30/h18-19,21-25H,7-17H2,1-6H3,(H,32,33)/t19-,21+,22-,23+,24+,25+,28-,29+/m1/s1

Potential Energy
Epot(MMFF94)=239.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.698 g/mol
• logS: -9.05071
• SlogP: 6.6732
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989718
• Sterimol/B1: 4.41117
• Sterimol/B2: 4.71142
• Sterimol/B3: 4.96871
• Sterimol/B4: 8.18137
• Sterimol/L: 20.1615

Surface and Volume Properties

• Accessible surface: 757.502
• Positive charged surface: 527.169
• Negative charged surface: 230.333
• Volume: 488.625
• Hydrophobic surface: 553.903
• Hydrophilic surface: 203.599

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0