IBS-ZINC04026181

MMsINC code: MMs01874882

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O=C1CC2CCC3C4CCC(C(=O)COC(=O)CCC(O)=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17-,18-,19+,20-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=126.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -6.25863
• SlogP: 4.1915
• Reactive groups: 1

Topological Properties

• Globularity: 0.0552726
• Sterimol/B1: 2.71424
• Sterimol/B2: 3.68619
• Sterimol/B3: 5.22447
• Sterimol/B4: 5.68708
• Sterimol/L: 21.6883

Surface and Volume Properties

• Accessible surface: 685.769
• Positive charged surface: 469.476
• Negative charged surface: 216.293
• Volume: 411.375
• Hydrophobic surface: 460.725
• Hydrophilic surface: 225.044

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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