PUBCHEM-ZINC05504058

MMsINC code: MMs03290643

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C(=O)C(C#N)=C(NC1=O)c1ccc(cc1)C
• InChI: InChI=1/C18H19N3O7/c1-8-2-4-9(5-3-8)12-10(6-19)16(26)21(18(27)20-12)17-15(25)14(24)13(23)11(7-22)28-17/h2-5,11,13-15,17,22-25H,7H2,1H3,(H,20,27)/t11-,13+,14+,15-,17-/m0/s1

Potential Energy
Epot(MMFF94)=76.2628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.364 g/mol
• logS: -2.59669
• SlogP: -1.4186
• Reactive groups: 0

Topological Properties

• Globularity: 0.0777312
• Sterimol/B1: 4.71822
• Sterimol/B2: 4.7666
• Sterimol/B3: 4.94811
• Sterimol/B4: 5.44231
• Sterimol/L: 17.1341

Surface and Volume Properties

• Accessible surface: 618.926
• Positive charged surface: 395.011
• Negative charged surface: 223.916
• Volume: 335.375
• Hydrophobic surface: 308.492
• Hydrophilic surface: 310.434

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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