SIAL-ZINC04534110

MMsINC code: MMs03919083

• 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)=-63.1236 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: 0.0462912
• Sterimol/B1: 2.33312
• Sterimol/B2: 4.04347
• Sterimol/B3: 7.86787
• Sterimol/B4: 8.34593
• Sterimol/L: 24.2367

Surface and Volume Properties

• Accessible surface: 825.662
• Positive charged surface: 585.964
• Negative charged surface: 239.697
• Volume: 423.25
• Hydrophobic surface: 338.027
• Hydrophilic surface: 487.635

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