IBS-ZINC02597044

MMsINC code: MMs01869751

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=113.806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.304 g/mol
• logS: -1.97001
• SlogP: -1.0827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0804463
• Sterimol/B1: 2.16807
• Sterimol/B2: 2.82193
• Sterimol/B3: 3.47699
• Sterimol/B4: 10.8508
• Sterimol/L: 14.8236

Surface and Volume Properties

• Accessible surface: 552.412
• Positive charged surface: 325.318
• Negative charged surface: 227.094
• Volume: 289
• Hydrophobic surface: 302.7
• Hydrophilic surface: 249.712

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1