PUBCHEM-ZINC03870977

MMsINC code: MMs03080087

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₆
• SMILES: O1C(C(O)C(O)CN)C(NC(=O)C)C(N)C=C1C(O)=O
• InChI: InChI=1/C11H19N3O6/c1-4(15)14-8-5(13)2-7(11(18)19)20-10(8)9(17)6(16)3-12/h2,5-6,8-10,16-17H,3,12-13H2,1H3,(H,14,15)(H,18,19)/t5-,6+,8-,9+,10-/m0/s1

Potential Energy
Epot(MMFF94)=70.7248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 289.288 g/mol
• logS: 0.51498
• SlogP: -3.1338
• Reactive groups: 0

Topological Properties

• Globularity: 0.116713
• Sterimol/B1: 2.29002
• Sterimol/B2: 3.14755
• Sterimol/B3: 3.9333
• Sterimol/B4: 9.74657
• Sterimol/L: 12.5458

Surface and Volume Properties

• Accessible surface: 501.063
• Positive charged surface: 356.762
• Negative charged surface: 144.301
• Volume: 252.625
• Hydrophobic surface: 191.858
• Hydrophilic surface: 309.205

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0