SIAL-ZINC04517756

MMsINC code: MMs03916416

• Type: Neutral
• Formula: C₂₄H₂₇N₆O₁₁P
• SMILES: P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)CCC(Oc2ccc(cc2)CC(N)C(OC)=O)=O)CO1)(O)=O
• InChI: InChI=1/C24H27N6O11P/c1-36-24(33)14(25)8-12-2-4-13(5-3-12)38-16(31)6-7-17(32)40-20-19-15(9-37-42(34,35)41-19)39-23(20)30-11-29-18-21(26)27-10-28-22(18)30/h2-5,10-11,14-15,19-20,23H,6-9,25H2,1H3,(H,34,35)(H2,26,27,28)/t14-,15+,19-,20+,23-/m0/s1

Potential Energy
Epot(MMFF94)=100.039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.485 g/mol
• logS: -4.09643
• SlogP: -0.81263
• Reactive groups: 1

Topological Properties

• Globularity: 0.0375802
• Sterimol/B1: 3.16788
• Sterimol/B2: 4.20581
• Sterimol/B3: 5.81282
• Sterimol/B4: 7.49621
• Sterimol/L: 25.6373

Surface and Volume Properties

• Accessible surface: 867.616
• Positive charged surface: 582.119
• Negative charged surface: 285.497
• Volume: 500.125
• Hydrophobic surface: 468.505
• Hydrophilic surface: 399.111

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0