IBS-ZINC06623779

MMsINC code: MMs01957670

• Type: Neutral
• Formula: C₁₉H₂₅NO₉
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1OC)\C=C\C(OC)=O
• InChI: InChI=1/C19H25NO9/c1-10(22)20-16-18(25)17(24)14(9-21)29-19(16)28-12-6-4-11(8-13(12)26-2)5-7-15(23)27-3/h4-8,14,16-19,21,24-25H,9H2,1-3H3,(H,20,22)/b7-5+/t14-,16-,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=134.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.407 g/mol
• logS: -2.11771
• SlogP: -0.7961
• Reactive groups: 0

Topological Properties

• Globularity: 0.0699023
• Sterimol/B1: 2.3506
• Sterimol/B2: 2.71274
• Sterimol/B3: 5.48779
• Sterimol/B4: 9.72433
• Sterimol/L: 17.8635

Surface and Volume Properties

• Accessible surface: 689.831
• Positive charged surface: 502.797
• Negative charged surface: 187.034
• Volume: 370
• Hydrophobic surface: 477.195
• Hydrophilic surface: 212.636

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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