SIAL-ZINC04556926

MMsINC code: MMs03922842

• Type: Neutral
• Formula: C₁₄H₁₈N₅O₈P
• SMILES: P1(OC2C(OC(n3c4N=C(NC(=O)c4nc3)N)C2OC(=O)CCC)CO1)(O)=O
• InChI: InChI=1/C14H18N5O8P/c1-2-3-7(20)26-10-9-6(4-24-28(22,23)27-9)25-13(10)19-5-16-8-11(19)17-14(15)18-12(8)21/h5-6,9-10,13H,2-4H2,1H3,(H,22,23)(H3,15,17,18,21)/t6-,9-,10-,13+/m1/s1

Potential Energy
Epot(MMFF94)=18.3556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.299 g/mol
• logS: -2.48486
• SlogP: -1.2769
• Reactive groups: 1

Topological Properties

• Globularity: 0.134798
• Sterimol/B1: 2.4118
• Sterimol/B2: 3.65971
• Sterimol/B3: 4.75665
• Sterimol/B4: 7.20278
• Sterimol/L: 14.3513

Surface and Volume Properties

• Accessible surface: 576.916
• Positive charged surface: 366.067
• Negative charged surface: 210.849
• Volume: 325.625
• Hydrophobic surface: 241.545
• Hydrophilic surface: 335.371

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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