PUBCHEM-ZINC04215793

MMsINC code: MMs03102217

• Type: Neutral
• Formula: C₂₀H₂₈O₃
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC3)C(=O)C(=O)C=C1)C)C
• InChI: InChI=1/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-15,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,15-,18-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=131.033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.441 g/mol
• logS: -4.47878
• SlogP: 3.3042
• Reactive groups: 1

Topological Properties

• Globularity: 0.233159
• Sterimol/B1: 2.24886
• Sterimol/B2: 3.72148
• Sterimol/B3: 4.8613
• Sterimol/B4: 6.20757
• Sterimol/L: 13.2008

Surface and Volume Properties

• Accessible surface: 498.919
• Positive charged surface: 331.33
• Negative charged surface: 167.589
• Volume: 312.875
• Hydrophobic surface: 339.32
• Hydrophilic surface: 159.599

Pharmacophoric Properties

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