PUBCHEM-ZINC03869388

MMsINC code: MMs03078513

• Type: Neutral
• Formula: C₁₄H₁₈N₅O₁₁P
• SMILES: P(OCC1OC(n2c3ncnc(NC(CC(O)=O)C(O)=O)c3nc2)C(O)C1O)(O)(O)=O
• InChI: InChI=1/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6-,9+,10-,13+/m0/s1

Potential Energy
Epot(MMFF94)=35.0986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.296 g/mol
• logS: -0.69944
• SlogP: -3.0801
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587165
• Sterimol/B1: 2.097
• Sterimol/B2: 2.8129
• Sterimol/B3: 5.44456
• Sterimol/B4: 8.1288
• Sterimol/L: 17.6453

Surface and Volume Properties

• Accessible surface: 677.394
• Positive charged surface: 446.468
• Negative charged surface: 230.926
• Volume: 351.875
• Hydrophobic surface: 181.622
• Hydrophilic surface: 495.772

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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