BACHEM-ZINC02572100

MMsINC code: MMs00484464

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(=O)C(N)C)C)C)C(O)=O
• InChI: InChI=1/C18H26N4O6/c1-9(19)15(24)20-10(2)16(25)21-11(3)17(26)22-14(18(27)28)8-12-4-6-13(23)7-5-12/h4-7,9-11,14,23H,8,19H2,1-3H3,(H,20,24)(H,21,25)(H,22,26)(H,27,28)/t9-,10-,11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=94.7418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.428 g/mol
• logS: -2.2445
• SlogP: -1.13933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0787244
• Sterimol/B1: 2.59204
• Sterimol/B2: 5.6214
• Sterimol/B3: 5.7962
• Sterimol/B4: 6.79333
• Sterimol/L: 17.6349

Surface and Volume Properties

• Accessible surface: 685.787
• Positive charged surface: 432.246
• Negative charged surface: 253.541
• Volume: 368.25
• Hydrophobic surface: 343.693
• Hydrophilic surface: 342.094

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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