AURORAFEINCHEMIE-ZINC03957744

MMsINC code: MMs00459129

• Type: Neutral
• Formula: C₁₇H₂₂O₆P₂
• SMILES: [PH](O)(=O)C(O)(CCCC([PH](O)=O)(O)c1ccccc1)c1ccccc1
• InChI: InChI=1/C17H22O6P2/c18-16(24(20)21,14-8-3-1-4-9-14)12-7-13-17(19,25(22)23)15-10-5-2-6-11-15/h1-6,8-11,18-19,24-25H,7,12-13H2,(H,20,21)(H,22,23)/t16-,17+

Potential Energy
Epot(MMFF94)=104.156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.305 g/mol
• logS: -3.50335
• SlogP: 1.2639
• Reactive groups: 0

Topological Properties

• Globularity: 0.114405
• Sterimol/B1: 2.59452
• Sterimol/B2: 4.06499
• Sterimol/B3: 4.10598
• Sterimol/B4: 6.40628
• Sterimol/L: 16.7255

Surface and Volume Properties

• Accessible surface: 601.002
• Positive charged surface: 317.395
• Negative charged surface: 283.607
• Volume: 337.75
• Hydrophobic surface: 402.853
• Hydrophilic surface: 198.149

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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