PUBCHEM-ZINC02047710

MMsINC code: MMs02865522

• Type: Neutral
• Formula: C₁₁H₂₂N₃O₇P
• SMILES: P(O)(O)(=O)C(NC(=O)CCCCC(NC(=O)CN)C(O)=O)C
• InChI: InChI=1/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=11.6943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.285 g/mol
• logS: 0.35147
• SlogP: -2.3554
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371219
• Sterimol/B1: 2.2579
• Sterimol/B2: 3.04839
• Sterimol/B3: 4.6472
• Sterimol/B4: 7.3461
• Sterimol/L: 17.8075

Surface and Volume Properties

• Accessible surface: 608.602
• Positive charged surface: 408.275
• Negative charged surface: 200.327
• Volume: 291.125
• Hydrophobic surface: 234.477
• Hydrophilic surface: 374.125

Pharmacophoric Properties

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