NCID-ZINC05352641

MMsINC code: MMs02454409

• Type: Neutral
• Formula: C₁₈H₂₄N₅O₉P
• SMILES: P1(OC2C(OC(n3c4ncnc(NC(=O)CCC)c4nc3O)C2OC(=O)CCC)CO1)(O)=O
• InChI: InChI=1/C18H24N5O9P/c1-3-5-10(24)21-15-12-16(20-8-19-15)23(18(26)22-12)17-14(31-11(25)6-4-2)13-9(30-17)7-29-33(27,28)32-13/h8-9,13-14,17H,3-7H2,1-2H3,(H,22,26)(H,27,28)(H,19,20,21,24)/t9-,13-,14-,17+/m0/s1

Potential Energy
Epot(MMFF94)=56.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 485.39 g/mol
• logS: -4.22723
• SlogP: 0.4209
• Reactive groups: 1

Topological Properties

• Globularity: 0.153915
• Sterimol/B1: 4.37766
• Sterimol/B2: 4.8305
• Sterimol/B3: 6.0314
• Sterimol/B4: 8.48744
• Sterimol/L: 18.1963

Surface and Volume Properties

• Accessible surface: 709.091
• Positive charged surface: 493.813
• Negative charged surface: 215.278
• Volume: 397.375
• Hydrophobic surface: 362.715
• Hydrophilic surface: 346.376

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• 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: 0