NCID-ZINC05492453

MMsINC code: MMs02465950

• Type: Neutral
• Formula: C₁₉H₂₄O₆
• SMILES: O1C2\C=C(\C)/C(=O)\C=C/C(O)(CC(OC(=O)C(C)C)C2C(=C)C1=O)C
• InChI: InChI=1/C19H24O6/c1-10(2)17(21)25-15-9-19(5,23)7-6-13(20)11(3)8-14-16(15)12(4)18(22)24-14/h6-8,10,14-16,23H,4,9H2,1-3,5H3/b7-6-,11-8+/t14-,15-,16+,19+/m1/s1

Potential Energy
Epot(MMFF94)=127.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.395 g/mol
• logS: -3.06414
• SlogP: 1.8783
• Reactive groups: 1

Topological Properties

• Globularity: 0.330503
• Sterimol/B1: 1.99451
• Sterimol/B2: 5.76479
• Sterimol/B3: 6.12598
• Sterimol/B4: 6.76316
• Sterimol/L: 12.6916

Surface and Volume Properties

• Accessible surface: 539.505
• Positive charged surface: 316.506
• Negative charged surface: 222.999
• Volume: 330.75
• Hydrophobic surface: 308.881
• Hydrophilic surface: 230.624

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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