PUBCHEM-ZINC05890103

MMsINC code: MMs03431268

• Type: Neutral
• Formula: C₆H₁₃NO₇P₂
• SMILES: P(OP(O)(O)=O)(=O)(C(=N)C)CC(C(O)=O)C
• InChI: InChI=1/C6H13NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4,7H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/b7-5-/t4-,15+/m0/s1

Potential Energy
Epot(MMFF94)=-52.4658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.118 g/mol
• logS: 0.52582
• SlogP: -1.04873
• Reactive groups: 1

Topological Properties

• Globularity: 0.164554
• Sterimol/B1: 2.64016
• Sterimol/B2: 3.74621
• Sterimol/B3: 4.47825
• Sterimol/B4: 5.83773
• Sterimol/L: 12.1737

Surface and Volume Properties

• Accessible surface: 440.914
• Positive charged surface: 237.805
• Negative charged surface: 203.109
• Volume: 208.625
• Hydrophobic surface: 133.07
• Hydrophilic surface: 307.844

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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