NCID-ZINC04545839

MMsINC code: MMs02391102

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₆
• SMILES: OC(=O)C(NC(=O)CNC(=O)C(N)CCC(O)=O)Cc1ccccc1
• InChI: InChI=1/C16H21N3O6/c17-11(6-7-14(21)22)15(23)18-9-13(20)19-12(16(24)25)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=64.6543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.359 g/mol
• logS: -1.53178
• SlogP: -0.89323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595777
• Sterimol/B1: 2.49281
• Sterimol/B2: 3.30486
• Sterimol/B3: 4.3155
• Sterimol/B4: 8.97246
• Sterimol/L: 17.2557

Surface and Volume Properties

• Accessible surface: 629.903
• Positive charged surface: 388.854
• Negative charged surface: 241.049
• Volume: 321.875
• Hydrophobic surface: 316.287
• Hydrophilic surface: 313.616

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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