NCID-ZINC05062928

MMsINC code: MMs02434688

• Type: Neutral
• Formula: C₁₅H₁₉N₃O₇
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C(O)=O)CO
• InChI: InChI=1/C15H19N3O7/c19-8-11(14(22)23)18-13(21)7-16-12(20)6-17-15(24)25-9-10-4-2-1-3-5-10/h1-5,11,19H,6-9H2,(H,16,20)(H,17,24)(H,18,21)(H,22,23)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=48.0145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.331 g/mol
• logS: -1.74627
• SlogP: -1.1429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303095
• Sterimol/B1: 2.90589
• Sterimol/B2: 3.1434
• Sterimol/B3: 4.2442
• Sterimol/B4: 4.41758
• Sterimol/L: 22.1156

Surface and Volume Properties

• Accessible surface: 651.132
• Positive charged surface: 419.592
• Negative charged surface: 231.54
• Volume: 310.25
• Hydrophobic surface: 341.734
• Hydrophilic surface: 309.398

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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