PUBCHEM-ZINC05114173

MMsINC code: MMs03202272

• Type: Neutral
• Formula: C₁₂H₁₇N₃O₆
• SMILES: OC1C(O)C(NC(=O)C)c2n(C1CO)c(cn2)CC(O)=O
• InChI: InChI=1/C12H17N3O6/c1-5(17)14-9-11(21)10(20)7(4-16)15-6(2-8(18)19)3-13-12(9)15/h3,7,9-11,16,20-21H,2,4H2,1H3,(H,14,17)(H,18,19)/t7-,9-,10+,11-/m1/s1

Potential Energy
Epot(MMFF94)=78.1136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.283 g/mol
• logS: 0.40657
• SlogP: -1.85283
• Reactive groups: 0

Topological Properties

• Globularity: 0.150637
• Sterimol/B1: 3.39699
• Sterimol/B2: 3.40155
• Sterimol/B3: 3.88565
• Sterimol/B4: 6.15145
• Sterimol/L: 13.4265

Surface and Volume Properties

• Accessible surface: 484.572
• Positive charged surface: 359.042
• Negative charged surface: 125.53
• Volume: 255.25
• Hydrophobic surface: 238.162
• Hydrophilic surface: 246.41

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1