PUBCHEM-ZINC05274052

MMsINC code: MMs03229274

• 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)=-7.2161 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: 0.111529
• Sterimol/B1: 2.4772
• Sterimol/B2: 3.11054
• Sterimol/B3: 4.30645
• Sterimol/B4: 5.3727
• Sterimol/L: 14.6473

Surface and Volume Properties

• Accessible surface: 448.378
• Positive charged surface: 246.584
• Negative charged surface: 201.794
• Volume: 221.125
• Hydrophobic surface: 156.99
• Hydrophilic surface: 291.388

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