PUBCHEM-ZINC06032470

MMsINC code: MMs03505198

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₆
• SMILES: O=C1N(C(=O)C(NC(CCc2ccccc2)C(O)=O)C)C(CN1C)C(O)=O
• InChI: InChI=1/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=85.582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.397 g/mol
• logS: -2.04547
• SlogP: 0.39767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604468
• Sterimol/B1: 2.02527
• Sterimol/B2: 3.81754
• Sterimol/B3: 5.5104
• Sterimol/B4: 5.80411
• Sterimol/L: 18.7029

Surface and Volume Properties

• Accessible surface: 618.349
• Positive charged surface: 394.513
• Negative charged surface: 223.836
• Volume: 345.75
• Hydrophobic surface: 390.446
• Hydrophilic surface: 227.903

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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