SIAL-ZINC04543486

MMsINC code: MMs03921539

• Type: Neutral
• Formula: C₁₉H₂₆N₅O₁₁P
• SMILES: P(OC1CC(OC1CO)N1C=CC(=NC1=O)N)(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(O)=O
• InChI: InChI=1/C19H26N5O11P/c1-9-6-24(19(29)22-17(9)27)15-4-10(26)13(34-15)8-32-36(30,31)35-11-5-16(33-12(11)7-25)23-3-2-14(20)21-18(23)28/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,31)(H2,20,21,28)(H,22,27,29)/t10-,11-,12-,13+,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=1.92815 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.415 g/mol
• logS: -1.51439
• SlogP: -2.2363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719645
• Sterimol/B1: 2.69228
• Sterimol/B2: 2.9142
• Sterimol/B3: 5.32654
• Sterimol/B4: 9.70455
• Sterimol/L: 17.2773

Surface and Volume Properties

• Accessible surface: 798.449
• Positive charged surface: 510.536
• Negative charged surface: 287.913
• Volume: 429.875
• Hydrophobic surface: 374.541
• Hydrophilic surface: 423.908

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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