PUBCHEM-ZINC03175623

MMsINC code: MMs03005290

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₆P₂
• SMILES: P(O)(O)(=O)C(NCCNC(P(O)(O)=O)c1ccccc1)c1ccccc1
• InChI: InChI=1/C16H22N2O6P2/c19-25(20,21)15(13-7-3-1-4-8-13)17-11-12-18-16(26(22,23)24)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2,(H2,19,20,21)(H2,22,23,24)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=46.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.308 g/mol
• logS: -1.08264
• SlogP: -0.0308
• Reactive groups: 0

Topological Properties

• Globularity: 0.0961823
• Sterimol/B1: 2.54512
• Sterimol/B2: 3.35414
• Sterimol/B3: 5.19141
• Sterimol/B4: 7.70737
• Sterimol/L: 16.2294

Surface and Volume Properties

• Accessible surface: 648.933
• Positive charged surface: 371.379
• Negative charged surface: 277.554
• Volume: 347.375
• Hydrophobic surface: 400.743
• Hydrophilic surface: 248.19

Pharmacophoric Properties

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