CHEMBLOCK-ZINC03812862

MMsINC code: MMs00540400

• Type: Ionized
• Formula: C₃H₁₂NO₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CC[NH3+]
• InChI: InChI=1/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p+1

Potential Energy
Epot(MMFF94)=-88.0964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.077 g/mol
• logS: 1.97038
• SlogP: -4.5205
• Reactive groups: 0

Topological Properties

• Globularity: 0.2377
• Sterimol/B1: 3.509
• Sterimol/B2: 3.63806
• Sterimol/B3: 4.03735
• Sterimol/B4: 5.27331
• Sterimol/L: 10.31

Surface and Volume Properties

• Accessible surface: 378.976
• Positive charged surface: 249.205
• Negative charged surface: 129.772
• Volume: 167.5
• Hydrophobic surface: 45.6258
• Hydrophilic surface: 333.3502

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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