PUBCHEM-ZINC05275926

MMsINC code: MMs03230166

• 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)=126.141 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: 0.300501
• Sterimol/B1: 2.39273
• Sterimol/B2: 3.08134
• Sterimol/B3: 6.23412
• Sterimol/B4: 6.32432
• Sterimol/L: 12.0461

Surface and Volume Properties

• Accessible surface: 508.748
• Positive charged surface: 348.972
• Negative charged surface: 159.776
• Volume: 319.25
• Hydrophobic surface: 322.859
• Hydrophilic surface: 185.889

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