PUBCHEM-ZINC06929613

MMsINC code: MMs03905042

• Type: Neutral
• Formula: C₁₁H₂₂N₃O₆P
• SMILES: [PH](O)(=O)C(NC(=O)CCCCC(NC(=O)CN)C(O)=O)C
• InChI: InChI=1/C11H22N3O6P/c1-7(21(19)20)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8,21H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=41.6438 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.286 g/mol
• logS: -0.35048
• SlogP: -2.0661
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524343
• Sterimol/B1: 2.20665
• Sterimol/B2: 5.14827
• Sterimol/B3: 5.23405
• Sterimol/B4: 5.27248
• Sterimol/L: 17.0568

Surface and Volume Properties

• Accessible surface: 599.276
• Positive charged surface: 391.178
• Negative charged surface: 208.098
• Volume: 286.75
• Hydrophobic surface: 257.448
• Hydrophilic surface: 341.828

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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