PUBCHEM-ZINC05599200

MMsINC code: MMs03319195

• Type: Neutral
• Formula: C₂₁H₂₈O₃
• SMILES: OC1(C#C)C2(C(CC1O)C1C(C3C(=CC(=O)CC3)CC1)CC2)CC
• InChI: InChI=1/C21H28O3/c1-3-20-10-9-16-15-8-6-14(22)11-13(15)5-7-17(16)18(20)12-19(23)21(20,24)4-2/h2,11,15-19,23-24H,3,5-10,12H2,1H3/t15-,16+,17+,18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=131.968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.452 g/mol
• logS: -4.97841
• SlogP: 2.85341
• Reactive groups: 1

Topological Properties

• Globularity: 0.224996
• Sterimol/B1: 2.06851
• Sterimol/B2: 3.06423
• Sterimol/B3: 5.36621
• Sterimol/B4: 6.88438
• Sterimol/L: 15.0768

Surface and Volume Properties

• Accessible surface: 533.426
• Positive charged surface: 348.177
• Negative charged surface: 185.249
• Volume: 332
• Hydrophobic surface: 402.013
• Hydrophilic surface: 131.413

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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