PUBCHEM-ZINC05533884

MMsINC code: MMs03300723

• Type: Neutral
• Formula: C₂₅H₃₆O₆
• SMILES: O(C(=O)C)c1ccc(OC(=O)C)cc1CC1(C2CCC(O)C(O)(C)C2(CCC1C)C)C
• InChI: InChI=1/C25H36O6/c1-15-11-12-24(5)21(9-10-22(28)25(24,6)29)23(15,4)14-18-13-19(30-16(2)26)7-8-20(18)31-17(3)27/h7-8,13,15,21-22,28-29H,9-12,14H2,1-6H3/t15-,21+,22-,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=285.338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.557 g/mol
• logS: -5.75716
• SlogP: 4.04407
• Reactive groups: 0

Topological Properties

• Globularity: 0.155679
• Sterimol/B1: 2.53448
• Sterimol/B2: 3.33088
• Sterimol/B3: 5.97695
• Sterimol/B4: 8.37592
• Sterimol/L: 17.4059

Surface and Volume Properties

• Accessible surface: 643.354
• Positive charged surface: 410.898
• Negative charged surface: 232.456
• Volume: 411.25
• Hydrophobic surface: 447.624
• Hydrophilic surface: 195.73

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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