PUBCHEM-ZINC03869378

MMsINC code: MMs03078498

• Type: Neutral
• Formula: C₁₂H₂₁N₃O₈
• SMILES: O1C(CO)C(O)C(O)C(NC(=O)C)C1NC(=O)CC(N)C(O)=O
• InChI: InChI=1/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/t5-,6-,8-,9+,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=71.2076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.313 g/mol
• logS: 0.92325
• SlogP: -4.1517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0849998
• Sterimol/B1: 2.32773
• Sterimol/B2: 3.33437
• Sterimol/B3: 3.53582
• Sterimol/B4: 9.90874
• Sterimol/L: 14.3433

Surface and Volume Properties

• Accessible surface: 557.762
• Positive charged surface: 391.706
• Negative charged surface: 166.056
• Volume: 282
• Hydrophobic surface: 216.312
• Hydrophilic surface: 341.45

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0