IBS-ZINC04090430

MMsINC code: MMs01880486

• Type: Neutral
• Formula: C₁₄H₂₂NO₄P
• SMILES: P(O)(=O)(C(N)c1ccccc1)CC(CC(C)C)C(O)=O
• InChI: InChI=1/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=65.0967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 299.307 g/mol
• logS: -1.97682
• SlogP: 1.6865
• Reactive groups: 0

Topological Properties

• Globularity: 0.0936796
• Sterimol/B1: 2.09478
• Sterimol/B2: 2.54529
• Sterimol/B3: 4.84429
• Sterimol/B4: 6.65147
• Sterimol/L: 15.4681

Surface and Volume Properties

• Accessible surface: 526.036
• Positive charged surface: 326.796
• Negative charged surface: 199.24
• Volume: 286.375
• Hydrophobic surface: 321.791
• Hydrophilic surface: 204.245

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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