MICROSOURCE-ZINC03978982

MMsINC code: MMs02189508

• Type: Neutral
• Formula: C₃₂H₅₀O₂
• SMILES: O(C(=O)C)C1CCC2(C(=CC=C3C4CCC(C(\C=C\C(C(C)C)C)C)C4(CCC23)C)C1(C)C)C
• InChI: InChI=1/C32H50O2/c1-20(2)21(3)10-11-22(4)25-13-14-26-24-12-15-28-30(6,7)29(34-23(5)33)17-19-32(28,9)27(24)16-18-31(25,26)8/h10-12,15,20-22,25-27,29H,13-14,16-19H2,1-9H3/b11-10+/t21-,22-,25-,26-,27+,29-,31+,32+/m0/s1

Potential Energy
Epot(MMFF94)=220.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.75 g/mol
• logS: -10.6269
• SlogP: 8.5377
• Reactive groups: 0

Topological Properties

• Globularity: 0.137161
• Sterimol/B1: 2.31705
• Sterimol/B2: 3.94382
• Sterimol/B3: 4.54134
• Sterimol/B4: 9.95999
• Sterimol/L: 17.8596

Surface and Volume Properties

• Accessible surface: 715.936
• Positive charged surface: 503.316
• Negative charged surface: 212.62
• Volume: 506.125
• Hydrophobic surface: 563.985
• Hydrophilic surface: 151.951

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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