CHEMBLOCK-ZINC03897451

MMsINC code: MMs00540824

• 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)=116.371 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: 0.0915841
• Sterimol/B1: 2.85564
• Sterimol/B2: 4.484
• Sterimol/B3: 4.64697
• Sterimol/B4: 4.79375
• Sterimol/L: 15.8535

Surface and Volume Properties

• Accessible surface: 546.99
• Positive charged surface: 383.519
• Negative charged surface: 163.471
• Volume: 281.25
• Hydrophobic surface: 320.66
• Hydrophilic surface: 226.33

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