CHEMSTAR-ZINC04016595

MMsINC code: MMs01087603

• Type: Neutral
• Formula: C₁₉H₂₈N₄O₇
• SMILES: OC(C(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)C)C(O)=O)C
• InChI: InChI=1/C19H28N4O7/c1-10(24)15(22-14(26)9-20)18(28)21-13(8-12-6-4-3-5-7-12)17(27)23-16(11(2)25)19(29)30/h3-7,10-11,13,15-16,24-25H,8-9,20H2,1-2H3,(H,21,28)(H,22,26)(H,23,27)(H,29,30)/t10-,11+,13-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=149.862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.454 g/mol
• logS: -1.87416
• SlogP: -2.51163
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950185
• Sterimol/B1: 2.54412
• Sterimol/B2: 2.73387
• Sterimol/B3: 6.18791
• Sterimol/B4: 8.01244
• Sterimol/L: 18.0428

Surface and Volume Properties

• Accessible surface: 672.783
• Positive charged surface: 453.48
• Negative charged surface: 219.303
• Volume: 383.375
• Hydrophobic surface: 360.403
• Hydrophilic surface: 312.38

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0