NCID-ZINC05520366

MMsINC code: MMs02470315

• 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)=79.4184 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: 0.0770275
• Sterimol/B1: 2.53263
• Sterimol/B2: 3.10397
• Sterimol/B3: 5.02554
• Sterimol/B4: 8.68468
• Sterimol/L: 16.4578

Surface and Volume Properties

• Accessible surface: 614.184
• Positive charged surface: 456.815
• Negative charged surface: 157.369
• Volume: 321.375
• Hydrophobic surface: 393.577
• Hydrophilic surface: 220.607

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