PUBCHEM-ZINC05116993

MMsINC code: MMs03204623

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₆
• SMILES: O1C(CO)C(O)C(O)C1n1cc(nc1)CC(N)C(O)=O
• InChI: InChI=1/C11H17N3O6/c12-6(11(18)19)1-5-2-14(4-13-5)10-9(17)8(16)7(3-15)20-10/h2,4,6-10,15-17H,1,3,12H2,(H,18,19)/t6-,7+,8+,9+,10+/m0/s1

Potential Energy
Epot(MMFF94)=86.8642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.272 g/mol
• logS: 0.67715
• SlogP: -2.45553
• Reactive groups: 0

Topological Properties

• Globularity: 0.061171
• Sterimol/B1: 2.90937
• Sterimol/B2: 3.55006
• Sterimol/B3: 3.83633
• Sterimol/B4: 5.55526
• Sterimol/L: 15.614

Surface and Volume Properties

• Accessible surface: 517.097
• Positive charged surface: 380.201
• Negative charged surface: 136.895
• Volume: 247.125
• Hydrophobic surface: 197.432
• Hydrophilic surface: 319.665

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 0
• Oprea's lead like rule: 1