PUBCHEM-ZINC06068004

MMsINC code: MMs03520966

• Type: Neutral
• Formula: C₂₁H₂₈O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(O)C3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=182.698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.449 g/mol
• logS: -2.64554
• SlogP: 0.5284
• Reactive groups: 1

Topological Properties

• Globularity: 0.126115
• Sterimol/B1: 2.40818
• Sterimol/B2: 4.40163
• Sterimol/B3: 5.03377
• Sterimol/B4: 5.03855
• Sterimol/L: 15.5884

Surface and Volume Properties

• Accessible surface: 545.049
• Positive charged surface: 357.556
• Negative charged surface: 187.493
• Volume: 344.375
• Hydrophobic surface: 299.069
• Hydrophilic surface: 245.98

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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