PUBCHEM-ZINC03175619

MMsINC code: MMs03005288

• 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+

Potential Energy
Epot(MMFF94)=45.9066 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: 0.0772556
• Sterimol/B1: 3.56732
• Sterimol/B2: 3.58992
• Sterimol/B3: 3.86054
• Sterimol/B4: 6.7445
• Sterimol/L: 17.4429

Surface and Volume Properties

• Accessible surface: 647.604
• Positive charged surface: 367.222
• Negative charged surface: 280.382
• Volume: 346
• Hydrophobic surface: 401.949
• Hydrophilic surface: 245.655

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