PUBCHEM-ZINC04340274

MMsINC code: MMs03114944

• Type: Neutral
• Formula: C₂₁H₂₈O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)CO
• InChI: InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=140.601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.45 g/mol
• logS: -2.82896
• SlogP: 1.9898
• Reactive groups: 1

Topological Properties

• Globularity: 0.144443
• Sterimol/B1: 2.34363
• Sterimol/B2: 4.28821
• Sterimol/B3: 4.8041
• Sterimol/B4: 5.50356
• Sterimol/L: 14.5362

Surface and Volume Properties

• Accessible surface: 533.504
• Positive charged surface: 348.64
• Negative charged surface: 184.864
• Volume: 336.25
• Hydrophobic surface: 336.486
• Hydrophilic surface: 197.018

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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