CHEMBLOCK-ZINC04602229

MMsINC code: MMs00561121

• Type: Neutral
• Formula: C₁₁H₁₆N₂O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6+,7+,8+,10+/m0/s1

Potential Energy
Epot(MMFF94)=86.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.256 g/mol
• logS: 0.31394
• SlogP: -2.7581
• Reactive groups: 0

Topological Properties

• Globularity: 0.164334
• Sterimol/B1: 2.87911
• Sterimol/B2: 3.89007
• Sterimol/B3: 4.54914
• Sterimol/B4: 5.63738
• Sterimol/L: 11.6293

Surface and Volume Properties

• Accessible surface: 448.603
• Positive charged surface: 311.267
• Negative charged surface: 137.336
• Volume: 236.25
• Hydrophobic surface: 189.852
• Hydrophilic surface: 258.751

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1