PHARMEK-ZINC01280335

MMsINC code: MMs02620713

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(=O)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12-,13-,15+,17-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=168.334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.42691
• SlogP: 1.78
• Reactive groups: 1

Topological Properties

• Globularity: 0.224474
• Sterimol/B1: 2.15394
• Sterimol/B2: 3.67467
• Sterimol/B3: 4.99155
• Sterimol/B4: 7.65464
• Sterimol/L: 13.5649

Surface and Volume Properties

• Accessible surface: 535.535
• Positive charged surface: 349.404
• Negative charged surface: 186.132
• Volume: 344.375
• Hydrophobic surface: 329.504
• Hydrophilic surface: 206.031

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1