NCID-ZINC05882921

MMsINC code: MMs02509203

• Type: Neutral
• Formula: C₁₁H₂₂N₃O₆P
• SMILES: P(O)(=O)(CCC(N)C(=O)NC(C(=O)NC(C(O)=O)C)C)C
• InChI: InChI=1/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=40.3898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.286 g/mol
• logS: 0.09983
• SlogP: -2.3722
• Reactive groups: 0

Topological Properties

• Globularity: 0.0572866
• Sterimol/B1: 2.05185
• Sterimol/B2: 4.38655
• Sterimol/B3: 4.79918
• Sterimol/B4: 5.10705
• Sterimol/L: 18.4012

Surface and Volume Properties

• Accessible surface: 586.596
• Positive charged surface: 375.868
• Negative charged surface: 210.728
• Volume: 286.25
• Hydrophobic surface: 235.266
• Hydrophilic surface: 351.33

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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