NCID-ZINC05106341

MMsINC code: MMs02442403

• Type: Neutral
• Formula: C₃₂H₅₀O₄
• SMILES: O(C(=O)C)C1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)C(O)=O)C)C1(C)C)C
• InChI: InChI=1/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23+,24-,25+,26+,29-,30-,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=252.07 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.748 g/mol
• logS: -10.0515
• SlogP: 7.6603
• Reactive groups: 0

Topological Properties

• Globularity: 0.237701
• Sterimol/B1: 2.39277
• Sterimol/B2: 5.8176
• Sterimol/B3: 6.25464
• Sterimol/B4: 6.2689
• Sterimol/L: 15.613

Surface and Volume Properties

• Accessible surface: 646.558
• Positive charged surface: 423.617
• Negative charged surface: 222.942
• Volume: 508.625
• Hydrophobic surface: 478.165
• Hydrophilic surface: 168.393

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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