SIAL-ZINC05274070

MMsINC code: MMs03927483

• Type: Neutral
• Formula: C₁₈H₂₃N₄O₁₄P
• SMILES: P(OC1C(O)C(OC1CO)N1C=CC(=O)NC1=O)(OCC1OC(N2C=CC(=O)NC2=O)C(O)C1O)(O)=O
• InChI: InChI=1/C18H23N4O14P/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)/t7-,8-,11+,12-,13+,14+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=51.9343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.37 g/mol
• logS: -0.48806
• SlogP: -4.9258
• Reactive groups: 0

Topological Properties

• Globularity: 0.10366
• Sterimol/B1: 3.73808
• Sterimol/B2: 4.01246
• Sterimol/B3: 5.82488
• Sterimol/B4: 8.55802
• Sterimol/L: 16.8463

Surface and Volume Properties

• Accessible surface: 766.017
• Positive charged surface: 471.891
• Negative charged surface: 294.125
• Volume: 417.625
• Hydrophobic surface: 292.423
• Hydrophilic surface: 473.594

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 14
• 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