PUBCHEM-ZINC04097780

MMsINC code: MMs03090597

• Type: Neutral
• Formula: C₁₉H₂₄O₆
• SMILES: O1C2C(C(C3(C(C4(C(CC3=O)C(=CC(=O)C4O)C)C)C2O)C)C1=O)C
• InChI: InChI=1/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1

Potential Energy
Epot(MMFF94)=139.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.395 g/mol
• logS: -1.79901
• SlogP: 0.6463
• Reactive groups: 1

Topological Properties

• Globularity: 0.179804
• Sterimol/B1: 3.9041
• Sterimol/B2: 4.33131
• Sterimol/B3: 4.51726
• Sterimol/B4: 5.44083
• Sterimol/L: 13.5674

Surface and Volume Properties

• Accessible surface: 498.701
• Positive charged surface: 305.58
• Negative charged surface: 193.122
• Volume: 310.375
• Hydrophobic surface: 272.762
• Hydrophilic surface: 225.939

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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