PUBCHEM-ZINC05167184

MMsINC code: MMs03219438

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: OC12C3C(CCC1(C)C(CC2)C(=O)C)C1(C(=CC(=O)C=C1)CC3)C
• InChI: InChI=1/C21H28O3/c1-13(22)16-8-11-21(24)18-5-4-14-12-15(23)6-9-19(14,2)17(18)7-10-20(16,21)3/h6,9,12,16-18,24H,4-5,7-8,10-11H2,1-3H3/t16-,17+,18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=123.847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -3.96471
• SlogP: 3.6144
• Reactive groups: 1

Topological Properties

• Globularity: 0.139418
• Sterimol/B1: 2.50043
• Sterimol/B2: 3.64178
• Sterimol/B3: 3.79941
• Sterimol/B4: 6.37324
• Sterimol/L: 15.0625

Surface and Volume Properties

• Accessible surface: 515.877
• Positive charged surface: 326.491
• Negative charged surface: 189.387
• Volume: 328.75
• Hydrophobic surface: 384.321
• Hydrophilic surface: 131.556

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