NANOSIN-ZINC03898906

MMsINC code: MMs02203575

• 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)=103.783 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: 0.158477
• Sterimol/B1: 2.46259
• Sterimol/B2: 2.48644
• Sterimol/B3: 5.55679
• Sterimol/B4: 9.31564
• Sterimol/L: 15.4845

Surface and Volume Properties

• Accessible surface: 598.863
• Positive charged surface: 361.865
• Negative charged surface: 236.998
• Volume: 306.375
• Hydrophobic surface: 346.533
• Hydrophilic surface: 252.33

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