SIAL-ZINC04517773

MMsINC code: MMs03916419

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=101.104 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: 0.0186553
• Sterimol/B1: 2.75856
• Sterimol/B2: 4.04139
• Sterimol/B3: 5.73851
• Sterimol/B4: 9.40484
• Sterimol/L: 24.1893

Surface and Volume Properties

• Accessible surface: 884.614
• Positive charged surface: 605.372
• Negative charged surface: 279.243
• Volume: 500.625
• Hydrophobic surface: 475.512
• Hydrophilic surface: 409.102

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