NCID-ZINC05249360

MMsINC code: MMs02450534

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=216.129 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: 0.0696916
• Sterimol/B1: 3.2589
• Sterimol/B2: 5.13364
• Sterimol/B3: 7.02947
• Sterimol/B4: 7.65096
• Sterimol/L: 20.4645

Surface and Volume Properties

• Accessible surface: 814.064
• Positive charged surface: 547.176
• Negative charged surface: 266.888
• Volume: 511.875
• Hydrophobic surface: 601.519
• Hydrophilic surface: 212.545

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