PUBCHEM-ZINC05438446

MMsINC code: MMs03269388

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)C
• InChI: InChI=1/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h6,8,10,15-18,24-25H,4-5,7,9,11H2,1-3H3/t15-,16+,17+,18+,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=153.371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.5668
• SlogP: 2.5852
• Reactive groups: 1

Topological Properties

• Globularity: 0.160529
• Sterimol/B1: 3.25099
• Sterimol/B2: 3.96236
• Sterimol/B3: 4.70045
• Sterimol/B4: 5.3422
• Sterimol/L: 15.0572

Surface and Volume Properties

• Accessible surface: 526.724
• Positive charged surface: 343.816
• Negative charged surface: 182.908
• Volume: 335
• Hydrophobic surface: 368.702
• Hydrophilic surface: 158.022

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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