PUBCHEM-ZINC05167141

MMsINC code: MMs03219405

• Type: Neutral
• Formula: C₂₁H₃₀O₃
• SMILES: OC1CC2=CC(=O)C3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C21H30O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-17,19,23H,4-10H2,1-3H3/t14-,15+,16-,17-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=119.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.468 g/mol
• logS: -4.04404
• SlogP: 3.6943
• Reactive groups: 1

Topological Properties

• Globularity: 0.0944291
• Sterimol/B1: 2.03436
• Sterimol/B2: 3.46158
• Sterimol/B3: 3.55621
• Sterimol/B4: 6.78891
• Sterimol/L: 15.7228

Surface and Volume Properties

• Accessible surface: 529.507
• Positive charged surface: 358.352
• Negative charged surface: 171.155
• Volume: 334.375
• Hydrophobic surface: 395.951
• Hydrophilic surface: 133.556

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