BACHEM-ZINC02561031

MMsINC code: MMs00484126

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)CNC(=O)CN)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C16H22N4O6/c1-9(16(25)26)19-15(24)12(6-10-2-4-11(21)5-3-10)20-14(23)8-18-13(22)7-17/h2-5,9,12,21H,6-8,17H2,1H3,(H,18,22)(H,19,24)(H,20,23)(H,25,26)/t9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=92.0363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.374 g/mol
• logS: -1.59008
• SlogP: -1.91633
• Reactive groups: 0

Topological Properties

• Globularity: 0.0729126
• Sterimol/B1: 2.37995
• Sterimol/B2: 2.93454
• Sterimol/B3: 4.27048
• Sterimol/B4: 11.6684
• Sterimol/L: 17.5747

Surface and Volume Properties

• Accessible surface: 653.353
• Positive charged surface: 425.237
• Negative charged surface: 228.116
• Volume: 332.5
• Hydrophobic surface: 308.508
• Hydrophilic surface: 344.845

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: 1
• Oprea's lead like rule: 0