PUBCHEM-ZINC05274054

MMsINC code: MMs03229278

• Type: Neutral
• Formula: C₉H₁₁N₂O₈P
• SMILES: P1(OC2C(OC(N3C=CC(=O)NC3=O)C2O)CO1)(O)=O
• InChI: InChI=1/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/t4-,6-,7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=-8.22019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.167 g/mol
• logS: -0.35579
• SlogP: -2.4167
• Reactive groups: 0

Topological Properties

• Globularity: 0.080212
• Sterimol/B1: 2.51187
• Sterimol/B2: 3.5989
• Sterimol/B3: 3.67034
• Sterimol/B4: 5.87347
• Sterimol/L: 14.6694

Surface and Volume Properties

• Accessible surface: 446.518
• Positive charged surface: 252.648
• Negative charged surface: 193.87
• Volume: 223.625
• Hydrophobic surface: 165.482
• Hydrophilic surface: 281.036

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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