NCID-ZINC05822405

MMsINC code: MMs02502357

• Type: Neutral
• Formula: C₂₉H₄₀O₅
• SMILES: O=C1CCC2(C(CC(=O)C3=C2C(=O)CC2(C3CCC2C(CCC(C(C(O)=O)C)=C)C)C)C1C)C
• InChI: InChI=1/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)/t16-,17+,18-,19+,20+,21+,28-,29-/m0/s1

Potential Energy
Epot(MMFF94)=178.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.634 g/mol
• logS: -6.39228
• SlogP: 5.5758
• Reactive groups: 1

Topological Properties

• Globularity: 0.0728973
• Sterimol/B1: 2.25114
• Sterimol/B2: 3.50992
• Sterimol/B3: 5.06392
• Sterimol/B4: 6.47708
• Sterimol/L: 19.8209

Surface and Volume Properties

• Accessible surface: 712.587
• Positive charged surface: 454.342
• Negative charged surface: 258.245
• Volume: 462.375
• Hydrophobic surface: 440.023
• Hydrophilic surface: 272.564

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: 1
• Oprea's lead like rule: 0