PUBCHEM-ZINC06068000

MMsINC code: MMs03520962

• Type: Neutral
• Formula: C₂₀H₂₈O₄
• SMILES: OC1CC2(C(C3C1C1C(=CC(=O)CC1)CC3)CCC2C(=O)CO)C
• InChI: InChI=1/C20H28O4/c1-20-9-17(23)19-13-5-3-12(22)8-11(13)2-4-14(19)15(20)6-7-16(20)18(24)10-21/h8,13-17,19,21,23H,2-7,9-10H2,1H3/t13-,14-,15-,16+,17-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=120.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.44 g/mol
• logS: -3.31892
• SlogP: 2.2766
• Reactive groups: 1

Topological Properties

• Globularity: 0.0919763
• Sterimol/B1: 1.969
• Sterimol/B2: 4.25075
• Sterimol/B3: 4.73641
• Sterimol/B4: 4.84631
• Sterimol/L: 15.5149

Surface and Volume Properties

• Accessible surface: 529.169
• Positive charged surface: 374.667
• Negative charged surface: 154.502
• Volume: 322.375
• Hydrophobic surface: 365.03
• Hydrophilic surface: 164.139

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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