NCID-ZINC04416455

MMsINC code: MMs02386253

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C
• InChI: InChI=1/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-15,17,23H,4-9,11H2,1-3H3/t14-,15+,17+,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=122.216 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -3.02736
• SlogP: 3.4483
• Reactive groups: 1

Topological Properties

• Globularity: 0.159778
• Sterimol/B1: 2.04622
• Sterimol/B2: 3.82371
• Sterimol/B3: 5.24228
• Sterimol/B4: 5.80968
• Sterimol/L: 14.0276

Surface and Volume Properties

• Accessible surface: 497.636
• Positive charged surface: 333.098
• Negative charged surface: 164.538
• Volume: 315.625
• Hydrophobic surface: 350.139
• Hydrophilic surface: 147.497

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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