PHARMEK-ZINC01872160

MMsINC code: MMs02623569

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=95.2535 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: 0.0773618
• Sterimol/B1: 2.56157
• Sterimol/B2: 3.39957
• Sterimol/B3: 4.17556
• Sterimol/B4: 9.2165
• Sterimol/L: 15.9402

Surface and Volume Properties

• Accessible surface: 617.617
• Positive charged surface: 387.064
• Negative charged surface: 230.552
• Volume: 326.25
• Hydrophobic surface: 283.371
• Hydrophilic surface: 334.246

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