IBS-ZINC04026180

MMsINC code: MMs01874880

• 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)=115.35 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: 0.0833766
• Sterimol/B1: 2.10259
• Sterimol/B2: 3.95547
• Sterimol/B3: 4.76917
• Sterimol/B4: 7.19931
• Sterimol/L: 21.4022

Surface and Volume Properties

• Accessible surface: 670.554
• Positive charged surface: 449.318
• Negative charged surface: 221.236
• Volume: 412.875
• Hydrophobic surface: 439.473
• Hydrophilic surface: 231.081

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