PUBCHEM-ZINC06067520

MMsINC code: MMs03520470

• Type: Neutral
• Formula: C₂₁H₂₈O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C=O)C(=O)CO
• InChI: InChI=1/C21H28O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,11,14-16,18,22,25,27H,2-7,9-10H2,1H3/t14-,15-,16-,18+,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=155.519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.449 g/mol
• logS: -2.32026
• SlogP: 0.9606
• Reactive groups: 1

Topological Properties

• Globularity: 0.120296
• Sterimol/B1: 2.28994
• Sterimol/B2: 3.24803
• Sterimol/B3: 5.22666
• Sterimol/B4: 5.70597
• Sterimol/L: 15.439

Surface and Volume Properties

• Accessible surface: 542.164
• Positive charged surface: 367.855
• Negative charged surface: 174.309
• Volume: 345.75
• Hydrophobic surface: 335.135
• Hydrophilic surface: 207.029

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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