PUBCHEM-ZINC05515845

MMsINC code: MMs03294857

• Type: Neutral
• Formula: C₂₅H₃₆O₄
• SMILES: O(C(=O)C)c1ccc(OC(=O)C)cc1CC1(C2CCCC(C)C2(CCC1C)C)C
• InChI: InChI=1/C25H36O4/c1-16-8-7-9-23-24(16,5)13-12-17(2)25(23,6)15-20-14-21(28-18(3)26)10-11-22(20)29-19(4)27/h10-11,14,16-17,23H,7-9,12-13,15H2,1-6H3/t16-,17+,23+,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=181.149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.559 g/mol
• logS: -9.26139
• SlogP: 5.95837
• Reactive groups: 0

Topological Properties

• Globularity: 0.178081
• Sterimol/B1: 2.93202
• Sterimol/B2: 4.1245
• Sterimol/B3: 4.89399
• Sterimol/B4: 9.4777
• Sterimol/L: 13.5241

Surface and Volume Properties

• Accessible surface: 632.867
• Positive charged surface: 407.373
• Negative charged surface: 225.495
• Volume: 408
• Hydrophobic surface: 502.953
• Hydrophilic surface: 129.914

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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