ENAMINE-ZINC03801919

MMsINC code: MMs01526465

• Type: Ionized
• Formula: C₄H₁₄NO₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CCC[NH3+]
• 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)/p+1

Potential Energy
Epot(MMFF94)=-75.8199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.104 g/mol
• logS: 1.76861
• SlogP: -4.1304
• Reactive groups: 0

Topological Properties

• Globularity: 0.201963
• Sterimol/B1: 3.24077
• Sterimol/B2: 3.75389
• Sterimol/B3: 4.1014
• Sterimol/B4: 4.90895
• Sterimol/L: 10.9994

Surface and Volume Properties

• Accessible surface: 404.661
• Positive charged surface: 263.956
• Negative charged surface: 140.706
• Volume: 185.375
• Hydrophobic surface: 71.4503
• Hydrophilic surface: 333.2107

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