PUBCHEM-ZINC06486906

MMsINC code: MMs03761720

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₆
• SMILES: O(C(=O)\C=C\C(=O)NCC(N)C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C11H17N3O6/c1-6(11(18)19)14-10(17)7(12)5-13-8(15)3-4-9(16)20-2/h3-4,6-7H,5,12H2,1-2H3,(H,13,15)(H,14,17)(H,18,19)/b4-3+/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=40.6384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 287.272 g/mol
• logS: -0.86408
• SlogP: -2.2516
• Reactive groups: 0

Topological Properties

• Globularity: 0.037826
• Sterimol/B1: 2.31845
• Sterimol/B2: 2.39311
• Sterimol/B3: 5.09969
• Sterimol/B4: 5.93076
• Sterimol/L: 19.0944

Surface and Volume Properties

• Accessible surface: 550.746
• Positive charged surface: 366.201
• Negative charged surface: 184.545
• Volume: 258.625
• Hydrophobic surface: 255.638
• Hydrophilic surface: 295.108

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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