NANOSIN-ZINC03898905

MMsINC code: MMs02203574

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C15H20N2O8/c1-8(19)16-12-14(21)13(20)11(6-18)25-15(12)24-7-9-2-4-10(5-3-9)17(22)23/h2-5,11-15,18,20-21H,6-7H2,1H3,(H,16,19)/t11-,12-,13+,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=108.188 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.331 g/mol
• logS: -2.03583
• SlogP: -0.6785
• Reactive groups: 0

Topological Properties

• Globularity: 0.0779173
• Sterimol/B1: 2.16565
• Sterimol/B2: 3.41225
• Sterimol/B3: 3.60922
• Sterimol/B4: 10.0387
• Sterimol/L: 15.5415

Surface and Volume Properties

• Accessible surface: 587.208
• Positive charged surface: 356.76
• Negative charged surface: 230.448
• Volume: 308.375
• Hydrophobic surface: 329.288
• Hydrophilic surface: 257.92

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