CHEMBLOCK-ZINC03812862

MMsINC code: MMs00540399

• Type: Neutral
• Formula: C₃H₁₁NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCN
• 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)

Potential Energy
Epot(MMFF94)=-39.8964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.069 g/mol
• logS: 1.94599
• SlogP: -3.8037
• Reactive groups: 0

Topological Properties

• Globularity: 0.221938
• Sterimol/B1: 3.39692
• Sterimol/B2: 3.47393
• Sterimol/B3: 3.82602
• Sterimol/B4: 5.30336
• Sterimol/L: 10.1829

Surface and Volume Properties

• Accessible surface: 367.505
• Positive charged surface: 209.753
• Negative charged surface: 157.752
• Volume: 164.375
• Hydrophobic surface: 41.9316
• Hydrophilic surface: 325.5734

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 1
• Oprea's lead like rule: 0