ENAMINE-ZINC03801919

MMsINC code: MMs01526464

• Type: Neutral
• Formula: C₄H₁₃NO₇P₂
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCCN
• InChI: InChI=1/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)

Potential Energy
Epot(MMFF94)=-31.5824 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 249.096 g/mol
• logS: 1.74422
• SlogP: -3.4136
• Reactive groups: 0

Topological Properties

• Globularity: 0.302437
• Sterimol/B1: 3.56555
• Sterimol/B2: 3.67361
• Sterimol/B3: 3.95131
• Sterimol/B4: 4.8908
• Sterimol/L: 10.7811

Surface and Volume Properties

• Accessible surface: 391.696
• Positive charged surface: 240.884
• Negative charged surface: 150.812
• Volume: 182
• Hydrophobic surface: 70.7379
• Hydrophilic surface: 320.9581

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: 1