PUBCHEM-ZINC05759684

MMsINC code: MMs03373414

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₇
• SMILES: OC(=O)C(NC(=O)C(N)CC(C)C)C([N+](=O)[O-])CC(O)=O
• InChI: InChI=1/C11H19N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/t6-,7-,9-/m0/s1

Potential Energy
Epot(MMFF94)=35.7929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 305.287 g/mol
• logS: -1.6482
• SlogP: -0.9508
• Reactive groups: 1

Topological Properties

• Globularity: 0.117528
• Sterimol/B1: 2.45106
• Sterimol/B2: 4.87827
• Sterimol/B3: 5.53823
• Sterimol/B4: 5.5533
• Sterimol/L: 13.8435

Surface and Volume Properties

• Accessible surface: 518.517
• Positive charged surface: 302.47
• Negative charged surface: 216.047
• Volume: 262.75
• Hydrophobic surface: 171.281
• Hydrophilic surface: 347.236

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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