NCID-ZINC05249361

MMsINC code: MMs02450535

• Type: Neutral
• Formula: C₃₁H₄₆O₆
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC(=O)C(C(C(=O)CCC(COC(=O)C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C31H46O6/c1-18(17-36-20(3)32)7-10-27(34)19(2)29-28(35)16-26-24-9-8-22-15-23(37-21(4)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,29H,7,9-17H2,1-6H3/t18-,19+,23+,24+,25-,26+,29-,30+,31+/m1/s1

Potential Energy
Epot(MMFF94)=215.856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.703 g/mol
• logS: -5.94825
• SlogP: 5.8607
• Reactive groups: 1

Topological Properties

• Globularity: 0.0738135
• Sterimol/B1: 2.50699
• Sterimol/B2: 5.8175
• Sterimol/B3: 5.94154
• Sterimol/B4: 8.81233
• Sterimol/L: 21.0685

Surface and Volume Properties

• Accessible surface: 813.875
• Positive charged surface: 546.371
• Negative charged surface: 267.504
• Volume: 511.25
• Hydrophobic surface: 603.086
• Hydrophilic surface: 210.789

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0