PUBCHEM-ZINC06183036

MMsINC code: MMs03585256

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C17H23N3O7/c1-10(21)14(16(24)26-2)20-15(23)12(8-13(18)22)19-17(25)27-9-11-6-4-3-5-7-11/h3-7,10,12,14,21H,8-9H2,1-2H3,(H2,18,22)(H,19,25)(H,20,23)/t10-,12+,14+/m0/s1

Potential Energy
Epot(MMFF94)=57.1668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.385 g/mol
• logS: -2.47372
• SlogP: -0.5382
• Reactive groups: 0

Topological Properties

• Globularity: 0.0472085
• Sterimol/B1: 2.53499
• Sterimol/B2: 2.86017
• Sterimol/B3: 4.26749
• Sterimol/B4: 8.6328
• Sterimol/L: 20.0487

Surface and Volume Properties

• Accessible surface: 668.77
• Positive charged surface: 453.064
• Negative charged surface: 215.706
• Volume: 346
• Hydrophobic surface: 415.858
• Hydrophilic surface: 252.912

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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