PUBCHEM-ZINC03172382

MMsINC code: MMs03004921

• Type: Ionized
• Formula: C₇H₂₀NO₇P₂+
• SMILES: P(O)(O)(=O)C(P(O)(O)=O)(O)CC[NH+](CC)CC
• InChI: InChI=1/C7H19NO7P2/c1-3-8(4-2)6-5-7(9,16(10,11)12)17(13,14)15/h9H,3-6H2,1-2H3,(H2,10,11,12)(H2,13,14,15)/p+1

Potential Energy
Epot(MMFF94)=-80.4697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.185 g/mol
• logS: 1.10943
• SlogP: -3.8377
• Reactive groups: 0

Topological Properties

• Globularity: 0.132395
• Sterimol/B1: 2.54469
• Sterimol/B2: 2.95939
• Sterimol/B3: 4.02868
• Sterimol/B4: 6.72204
• Sterimol/L: 12.4663

Surface and Volume Properties

• Accessible surface: 475.259
• Positive charged surface: 309.451
• Negative charged surface: 165.808
• Volume: 239.75
• Hydrophobic surface: 177.323
• Hydrophilic surface: 297.936

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