PUBCHEM-ZINC05276664

MMsINC code: MMs03230518

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: OC1C2=CC(=O)CCC2(C2C(C3CCC(C(O)=O)C3(CC2)C)C1)C
• InChI: InChI=1/C20H28O4/c1-19-8-6-14-12(13(19)3-4-15(19)18(23)24)10-17(22)16-9-11(21)5-7-20(14,16)2/h9,12-15,17,22H,3-8,10H2,1-2H3,(H,23,24)/t12-,13+,14-,15-,17+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=110.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -4.33447
• SlogP: 3.1899
• Reactive groups: 1

Topological Properties

• Globularity: 0.167856
• Sterimol/B1: 2.79387
• Sterimol/B2: 3.5631
• Sterimol/B3: 5.14173
• Sterimol/B4: 5.20494
• Sterimol/L: 14.3449

Surface and Volume Properties

• Accessible surface: 510.349
• Positive charged surface: 350.491
• Negative charged surface: 159.858
• Volume: 320.25
• Hydrophobic surface: 320.32
• Hydrophilic surface: 190.029

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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