NCID-ZINC01590387

MMsINC code: MMs02245352

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=59.2201 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: 0.189617
• Sterimol/B1: 2.76326
• Sterimol/B2: 3.74869
• Sterimol/B3: 5.21565
• Sterimol/B4: 6.12862
• Sterimol/L: 13.6666

Surface and Volume Properties

• Accessible surface: 497.515
• Positive charged surface: 287.874
• Negative charged surface: 209.641
• Volume: 273
• Hydrophobic surface: 288.573
• Hydrophilic surface: 208.942

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