NCID-ZINC05648122

MMsINC code: MMs02482783

• Type: Neutral
• Formula: C₂₃H₃₀O₅
• SMILES: o1cc(c2c1CC1CCC(OC(=O)C(C)=C)C(C)C1(C)C2OC(=O)C(C)=C)C
• InChI: InChI=1/C23H30O5/c1-12(2)21(24)27-17-9-8-16-10-18-19(14(5)11-26-18)20(23(16,7)15(17)6)28-22(25)13(3)4/h11,15-17,20H,1,3,8-10H2,2,4-7H3/t15-,16-,17-,20-,23+/m1/s1

Potential Energy
Epot(MMFF94)=111.38 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.488 g/mol
• logS: -4.6074
• SlogP: 4.94029
• Reactive groups: 0

Topological Properties

• Globularity: 0.192551
• Sterimol/B1: 2.21338
• Sterimol/B2: 3.74524
• Sterimol/B3: 6.31282
• Sterimol/B4: 7.25333
• Sterimol/L: 15.9362

Surface and Volume Properties

• Accessible surface: 621.94
• Positive charged surface: 366.339
• Negative charged surface: 255.6
• Volume: 386.625
• Hydrophobic surface: 480.611
• Hydrophilic surface: 141.329

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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