PUBCHEM-ZINC06468831

MMsINC code: MMs03750433

• Type: Neutral
• Formula: C₂₅H₄₀O₄
• SMILES: O(C)C1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C25H40O4/c1-15(5-10-23(27)28)19-8-9-20-18-7-6-16-13-17(29-4)11-12-24(16,2)21(18)14-22(26)25(19,20)3/h15-21H,5-14H2,1-4H3,(H,27,28)/t15-,16+,17+,18-,19-,20+,21-,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=160.252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.591 g/mol
• logS: -5.87632
• SlogP: 5.3402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0705893
• Sterimol/B1: 2.25538
• Sterimol/B2: 3.88606
• Sterimol/B3: 4.01062
• Sterimol/B4: 6.51788
• Sterimol/L: 21.1879

Surface and Volume Properties

• Accessible surface: 643.061
• Positive charged surface: 482.107
• Negative charged surface: 160.954
• Volume: 410.25
• Hydrophobic surface: 470.641
• Hydrophilic surface: 172.42

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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