PUBCHEM-ZINC01529177

MMsINC code: MMs02812848

• Type: Neutral
• Formula: C₁₂H₁₆NO₉P
• SMILES: P(OCC(O)C(O)C(=O)CNc1ccccc1C(O)=O)(O)(O)=O
• InChI: InChI=1/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/t10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=11.3509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.232 g/mol
• logS: -0.66205
• SlogP: -1.8733
• Reactive groups: 1

Topological Properties

• Globularity: 0.0493478
• Sterimol/B1: 2.92313
• Sterimol/B2: 3.59147
• Sterimol/B3: 3.86329
• Sterimol/B4: 6.46389
• Sterimol/L: 16.7833

Surface and Volume Properties

• Accessible surface: 566.391
• Positive charged surface: 320.058
• Negative charged surface: 246.333
• Volume: 277.875
• Hydrophobic surface: 217.681
• Hydrophilic surface: 348.71

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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