CHEMBLOCK-ZINC03897452

MMsINC code: MMs00540825

• Type: Neutral
• Formula: C₁₄H₂₀N₂O₆
• SMILES: O1C(CO)C(O)C(O)C(O)C1Nc1ccc(NC(=O)C)cc1
• InChI: InChI=1/C14H20N2O6/c1-7(18)15-8-2-4-9(5-3-8)16-14-13(21)12(20)11(19)10(6-17)22-14/h2-5,10-14,16-17,19-21H,6H2,1H3,(H,15,18)/t10-,11+,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=118.539 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.322 g/mol
• logS: -0.75284
• SlogP: -1.1432
• Reactive groups: 0

Topological Properties

• Globularity: 0.0827256
• Sterimol/B1: 3.66725
• Sterimol/B2: 3.94736
• Sterimol/B3: 4.49051
• Sterimol/B4: 5.68112
• Sterimol/L: 16.2381

Surface and Volume Properties

• Accessible surface: 538.843
• Positive charged surface: 378.017
• Negative charged surface: 160.826
• Volume: 277.625
• Hydrophobic surface: 312.301
• Hydrophilic surface: 226.542

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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