PUBCHEM-ZINC06020151

MMsINC code: MMs03495249

• Type: Neutral
• Formula: C₁₁H₂₁N₃O₆
• SMILES: OC(=O)C(N)(CCCC(N)C(=O)NC(C(O)=O)C)CO
• InChI: InChI=1/C11H21N3O6/c1-6(9(17)18)14-8(16)7(12)3-2-4-11(13,5-15)10(19)20/h6-7,15H,2-5,12-13H2,1H3,(H,14,16)(H,17,18)(H,19,20)/t6-,7-,11+/m0/s1

Potential Energy
Epot(MMFF94)=66.3005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 291.304 g/mol
• logS: 0.13251
• SlogP: -2.1523
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579805
• Sterimol/B1: 3.14669
• Sterimol/B2: 3.82308
• Sterimol/B3: 4.05568
• Sterimol/B4: 4.94534
• Sterimol/L: 15.5771

Surface and Volume Properties

• Accessible surface: 536.412
• Positive charged surface: 377.087
• Negative charged surface: 159.326
• Volume: 263.125
• Hydrophobic surface: 169.25
• Hydrophilic surface: 367.162

Pharmacophoric Properties

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