PUBCHEM-ZINC05438480

MMsINC code: MMs03269398

• Type: Neutral
• Formula: C₂₁H₂₆O₃
• SMILES: O=C1C2C3C(CCC2(C)C(C1)C(=O)C)C1(C(=CC(=O)C=C1)CC3)C
• InChI: InChI=1/C21H26O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h6,8,10,15-17,19H,4-5,7,9,11H2,1-3H3/t15-,16+,17+,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=125.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.436 g/mol
• logS: -4.98726
• SlogP: 3.6785
• Reactive groups: 1

Topological Properties

• Globularity: 0.173089
• Sterimol/B1: 2.83798
• Sterimol/B2: 3.6585
• Sterimol/B3: 4.38952
• Sterimol/B4: 6.68295
• Sterimol/L: 13.9974

Surface and Volume Properties

• Accessible surface: 510.564
• Positive charged surface: 314.141
• Negative charged surface: 196.423
• Volume: 321.25
• Hydrophobic surface: 371.264
• Hydrophilic surface: 139.3

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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