NCID-ZINC05161289

MMsINC code: MMs02445577

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₈
• SMILES: O1C(COC(=O)COc2ccc(OC)cc2)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C19H22N2O8/c1-11-8-21(19(25)20-18(11)24)16-7-14(22)15(29-16)9-28-17(23)10-27-13-5-3-12(26-2)4-6-13/h3-6,8,14-16,22H,7,9-10H2,1-2H3,(H,20,24,25)/t14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=79.1945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.391 g/mol
• logS: -2.79872
• SlogP: 0.5487
• Reactive groups: 1

Topological Properties

• Globularity: 0.0266261
• Sterimol/B1: 2.54468
• Sterimol/B2: 2.54825
• Sterimol/B3: 4.89082
• Sterimol/B4: 8.92849
• Sterimol/L: 19.1463

Surface and Volume Properties

• Accessible surface: 683.822
• Positive charged surface: 458.466
• Negative charged surface: 225.356
• Volume: 357.125
• Hydrophobic surface: 458.057
• Hydrophilic surface: 225.765

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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