PUBCHEM-ZINC06036304

MMsINC code: MMs03506125

• Type: Neutral
• Formula: C₂₅H₄₂O₄
• SMILES: OC1C2C3CCC(C(CCCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
• InChI: InChI=1/C25H42O4/c1-15(5-4-6-22(28)29)18-7-8-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=150.114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.607 g/mol
• logS: -6.77907
• SlogP: 4.868
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886596
• Sterimol/B1: 2.27065
• Sterimol/B2: 4.09345
• Sterimol/B3: 4.6715
• Sterimol/B4: 7.36441
• Sterimol/L: 19.2909

Surface and Volume Properties

• Accessible surface: 641.386
• Positive charged surface: 475.553
• Negative charged surface: 165.833
• Volume: 415.375
• Hydrophobic surface: 417.696
• Hydrophilic surface: 223.69

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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