PHARMEK-ZINC01872158

MMsINC code: MMs02623567

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₉
• SMILES: O1C(O)C(NC(=O)C(=O)NC(Cc2ccccc2)C(O)=O)C(O)C(O)C1O
• InChI: InChI=1/C16H20N2O9/c19-10-9(15(25)27-16(26)11(10)20)18-13(22)12(21)17-8(14(23)24)6-7-4-2-1-3-5-7/h1-5,8-11,15-16,19-20,25-26H,6H2,(H,17,21)(H,18,22)(H,23,24)/t8-,9+,10-,11-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=96.8108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.341 g/mol
• logS: -1.00367
• SlogP: -3.32793
• Reactive groups: 0

Topological Properties

• Globularity: 0.0580184
• Sterimol/B1: 2.52902
• Sterimol/B2: 3.18659
• Sterimol/B3: 3.86539
• Sterimol/B4: 9.27408
• Sterimol/L: 15.6719

Surface and Volume Properties

• Accessible surface: 616.829
• Positive charged surface: 389.913
• Negative charged surface: 226.916
• Volume: 325.625
• Hydrophobic surface: 281.734
• Hydrophilic surface: 335.095

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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