NCID-ZINC05520360

MMsINC code: MMs02470314

• Type: Neutral
• Formula: C₁₇H₂₀N₂O₇
• SMILES: O1C(CO)C(O)CC1N1C=C(c2cc(OC)ccc2OC)C(=O)NC1=O
• InChI: InChI=1/C17H20N2O7/c1-24-9-3-4-13(25-2)10(5-9)11-7-19(17(23)18-16(11)22)15-6-12(21)14(8-20)26-15/h3-5,7,12,14-15,20-21H,6,8H2,1-2H3,(H,18,22,23)/t12-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=71.797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.354 g/mol
• logS: -2.15421
• SlogP: 0.0647
• Reactive groups: 0

Topological Properties

• Globularity: 0.164569
• Sterimol/B1: 2.49604
• Sterimol/B2: 3.4226
• Sterimol/B3: 6.107
• Sterimol/B4: 7.66652
• Sterimol/L: 15.6336

Surface and Volume Properties

• Accessible surface: 612.095
• Positive charged surface: 453.928
• Negative charged surface: 158.166
• Volume: 321.625
• Hydrophobic surface: 387.388
• Hydrophilic surface: 224.707

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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