PUBCHEM-ZINC05940922

MMsINC code: MMs03454143

• Type: Neutral
• Formula: C₇H₁₁NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)Cc1ccncc1
• InChI: InChI=1/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)

Potential Energy
Epot(MMFF94)=0.40578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.113 g/mol
• logS: 1.26789
• SlogP: -2.51483
• Reactive groups: 0

Topological Properties

• Globularity: 0.352736
• Sterimol/B1: 2.8989
• Sterimol/B2: 3.12256
• Sterimol/B3: 4.1299
• Sterimol/B4: 6.54727
• Sterimol/L: 9.88452

Surface and Volume Properties

• Accessible surface: 393.621
• Positive charged surface: 236.22
• Negative charged surface: 157.4
• Volume: 205.375
• Hydrophobic surface: 148.047
• Hydrophilic surface: 245.574

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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