NCID-ZINC05083118

MMsINC code: MMs02438240

• Type: Neutral
• Formula: C₁₈H₂₄N₅O₁₂P
• SMILES: P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(OCC1OC(N2C=CC(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C18H24N5O12P/c19-11-1-3-23(17(28)20-11)16-15(14(27)9(6-24)34-16)35-36(30,31)32-7-10-8(25)5-13(33-10)22-4-2-12(26)21-18(22)29/h1-4,8-10,13-16,24-25,27H,5-7H2,(H,30,31)(H2,19,20,28)(H,21,26,29)/t8-,9+,10-,13-,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=37.6331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 533.387 g/mol
• logS: -1.09313
• SlogP: -3.6556
• Reactive groups: 0

Topological Properties

• Globularity: 0.135371
• Sterimol/B1: 3.6904
• Sterimol/B2: 5.139
• Sterimol/B3: 5.14031
• Sterimol/B4: 7.1807
• Sterimol/L: 18.1639

Surface and Volume Properties

• Accessible surface: 765.103
• Positive charged surface: 495.163
• Negative charged surface: 269.94
• Volume: 417.25
• Hydrophobic surface: 313.465
• Hydrophilic surface: 451.638

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0