NCID-ZINC01590386

MMsINC code: MMs02245350

• Type: Neutral
• Formula: C₁₃H₂₀NO₅P
• SMILES: P(O)(O)(=O)C(NC(CC(C)C)C(O)=O)c1ccccc1
• InChI: InChI=1/C13H20NO5P/c1-9(2)8-11(13(15)16)14-12(20(17,18)19)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3,(H,15,16)(H2,17,18,19)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=75.2033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.279 g/mol
• logS: -1.89185
• SlogP: 0.9771
• Reactive groups: 0

Topological Properties

• Globularity: 0.432213
• Sterimol/B1: 2.7188
• Sterimol/B2: 5.00845
• Sterimol/B3: 5.79522
• Sterimol/B4: 7.31768
• Sterimol/L: 11.6683

Surface and Volume Properties

• Accessible surface: 490.668
• Positive charged surface: 285.062
• Negative charged surface: 205.606
• Volume: 270.625
• Hydrophobic surface: 259.76
• Hydrophilic surface: 230.908

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1