SIAL-ZINC04534113

MMsINC code: MMs03919089

• Type: Neutral
• Formula: C₁₆H₂₈N₆O₁₀P₂
• SMILES: P(OC1C(O)C(OC1COP(O)(O)=O)n1c2ncnc(NCCCCCCN)c2nc1)(O)(O)=O
• InChI: InChI=1/C16H28N6O10P2/c17-5-3-1-2-4-6-18-14-11-15(20-8-19-14)22(9-21-11)16-12(23)13(32-34(27,28)29)10(31-16)7-30-33(24,25)26/h8-10,12-13,16,23H,1-7,17H2,(H,18,19,20)(H2,24,25,26)(H2,27,28,29)/t10-,12-,13+,16+/m0/s1

Potential Energy
Epot(MMFF94)=-52.6519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.38 g/mol
• logS: -1.11186
• SlogP: -2.4421
• Reactive groups: 0

Topological Properties

• Globularity: 0.0398593
• Sterimol/B1: 2.09908
• Sterimol/B2: 2.46788
• Sterimol/B3: 6.52886
• Sterimol/B4: 9.93356
• Sterimol/L: 23.3984

Surface and Volume Properties

• Accessible surface: 810.736
• Positive charged surface: 563.357
• Negative charged surface: 247.379
• Volume: 424.875
• Hydrophobic surface: 319.087
• Hydrophilic surface: 491.649

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0