PUBCHEM-ZINC06268713

MMsINC code: MMs03649535

• Type: Neutral
• Formula: C₂₀H₂₆O₄
• SMILES: O(CC(O)=O)c1cc2CCC3C4CCC(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C20H26O4/c1-20-9-8-15-14-5-3-13(24-11-19(22)23)10-12(14)2-4-16(15)17(20)6-7-18(20)21/h3,5,10,15-18,21H,2,4,6-9,11H2,1H3,(H,22,23)/t15-,16+,17+,18+,20+/m1/s1

Potential Energy
Epot(MMFF94)=106.169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.424 g/mol
• logS: -4.62656
• SlogP: 3.36697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573351
• Sterimol/B1: 2.17889
• Sterimol/B2: 4.03203
• Sterimol/B3: 4.38547
• Sterimol/B4: 4.96086
• Sterimol/L: 18.2668

Surface and Volume Properties

• Accessible surface: 555.657
• Positive charged surface: 392.101
• Negative charged surface: 163.556
• Volume: 320.5
• Hydrophobic surface: 389.176
• Hydrophilic surface: 166.481

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1