SIAL-ZINC04514142

MMsINC code: MMs03916291

• Type: Neutral
• Formula: C₁₉H₂₅N₈O₁₁P
• SMILES: P(OC1C(O)C(OC1N1C=CC(=NC1=O)N)CO)(OCC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)(O)=O
• InChI: InChI=1/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)18-14(12(30)7(3-28)36-18)38-39(33,34)35-4-8-11(29)13(31)17(37-8)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)/t7-,8+,11-,12+,13-,14+,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=98.6265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.428 g/mol
• logS: -1.77985
• SlogP: -4.0602
• Reactive groups: 0

Topological Properties

• Globularity: 0.124668
• Sterimol/B1: 4.07839
• Sterimol/B2: 4.47561
• Sterimol/B3: 7.08798
• Sterimol/B4: 7.25233
• Sterimol/L: 20.3072

Surface and Volume Properties

• Accessible surface: 817.648
• Positive charged surface: 587.404
• Negative charged surface: 230.243
• Volume: 448.625
• Hydrophobic surface: 290.643
• Hydrophilic surface: 527.005

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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