NCID-ZINC05492454

MMsINC code: MMs02465951

• 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)=129.802 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: 0.170197
• Sterimol/B1: 2.21211
• Sterimol/B2: 5.35863
• Sterimol/B3: 5.4364
• Sterimol/B4: 5.77616
• Sterimol/L: 13.9589

Surface and Volume Properties

• Accessible surface: 538.056
• Positive charged surface: 313.705
• Negative charged surface: 224.351
• Volume: 329.75
• Hydrophobic surface: 308.739
• Hydrophilic surface: 229.317

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