NCID-ZINC05665170

MMsINC code: MMs02485649

• Type: Neutral
• Formula: C₁₉H₂₄O₆
• SMILES: O1C(C23OC2C2OC(=O)C4(C2C(C3=CC1=O)(CCC4)C)C)C(CO)C
• InChI: InChI=1/C19H24O6/c1-9(8-20)14-19-10(7-11(21)23-14)17(2)5-4-6-18(3)13(17)12(15(19)25-19)24-16(18)22/h7,9,12-15,20H,4-6,8H2,1-3H3/t9-,12-,13+,14+,15-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=171.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.395 g/mol
• logS: -3.54862
• SlogP: 1.3559
• Reactive groups: 1

Topological Properties

• Globularity: 0.133615
• Sterimol/B1: 2.44077
• Sterimol/B2: 3.39415
• Sterimol/B3: 4.83641
• Sterimol/B4: 6.76916
• Sterimol/L: 14.2549

Surface and Volume Properties

• Accessible surface: 507.853
• Positive charged surface: 322.944
• Negative charged surface: 184.91
• Volume: 309.625
• Hydrophobic surface: 298.83
• Hydrophilic surface: 209.023

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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