PUBCHEM-ZINC05527915

MMsINC code: MMs03298496

• Type: Neutral
• Formula: C₂₀H₃₀O₃
• SMILES: O=C1CC2(C(CC(=O)C=C2C)C(CCC(O)(C=C)C)(C)C1C)C
• InChI: InChI=1/C20H30O3/c1-7-18(4,23)8-9-19(5)14(3)16(22)12-20(6)13(2)10-15(21)11-17(19)20/h7,10,14,17,23H,1,8-9,11-12H2,2-6H3/t14-,17-,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=187.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.457 g/mol
• logS: -3.19869
• SlogP: 3.8604
• Reactive groups: 1

Topological Properties

• Globularity: 0.183887
• Sterimol/B1: 2.17325
• Sterimol/B2: 3.33274
• Sterimol/B3: 5.21313
• Sterimol/B4: 7.31608
• Sterimol/L: 14.6866

Surface and Volume Properties

• Accessible surface: 523.634
• Positive charged surface: 305.31
• Negative charged surface: 218.323
• Volume: 327.25
• Hydrophobic surface: 319.313
• Hydrophilic surface: 204.321

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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