PUBCHEM-ZINC02047809

MMsINC code: MMs02865582

• Type: Neutral
• Formula: C₁₂H₁₈NO₉P
• SMILES: P(OCC(O)C(O)C(O)CNc1ccccc1C(O)=O)(O)(O)=O
• InChI: InChI=1/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11-/m0/s1

Potential Energy
Epot(MMFF94)=21.6797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.248 g/mol
• logS: -0.12816
• SlogP: -2.0815
• Reactive groups: 0

Topological Properties

• Globularity: 0.038313
• Sterimol/B1: 3.31749
• Sterimol/B2: 3.36772
• Sterimol/B3: 3.44561
• Sterimol/B4: 6.43563
• Sterimol/L: 18.3377

Surface and Volume Properties

• Accessible surface: 574.331
• Positive charged surface: 339.374
• Negative charged surface: 234.957
• Volume: 282.25
• Hydrophobic surface: 228.793
• Hydrophilic surface: 345.538

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0