SIAL-ZINC04543481

MMsINC code: MMs03921535

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=3.61208 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: 0.0729513
• Sterimol/B1: 2.59601
• Sterimol/B2: 3.06698
• Sterimol/B3: 5.43357
• Sterimol/B4: 9.65343
• Sterimol/L: 17.2556

Surface and Volume Properties

• Accessible surface: 796.464
• Positive charged surface: 515.318
• Negative charged surface: 281.146
• Volume: 427.75
• Hydrophobic surface: 378.456
• Hydrophilic surface: 418.008

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