NCID-ZINC05811925

MMsINC code: MMs02501165

• Type: Neutral
• Formula: C₁₂H₁₆NO₈P
• SMILES: P(OCC1OC(C(O)C1O)c1cc(ccc1)C(=O)N)(O)(O)=O
• InChI: InChI=1/C12H16NO8P/c13-12(16)7-3-1-2-6(4-7)11-10(15)9(14)8(21-11)5-20-22(17,18)19/h1-4,8-11,14-15H,5H2,(H2,13,16)(H2,17,18,19)/t8-,9+,10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=5.49977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.233 g/mol
• logS: -1.082
• SlogP: -1.9182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0926942
• Sterimol/B1: 2.68354
• Sterimol/B2: 2.83342
• Sterimol/B3: 4.88513
• Sterimol/B4: 7.05664
• Sterimol/L: 16.3403

Surface and Volume Properties

• Accessible surface: 542.263
• Positive charged surface: 321.219
• Negative charged surface: 221.043
• Volume: 268.625
• Hydrophobic surface: 192.59
• Hydrophilic surface: 349.673

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1