PUBCHEM-ZINC05409827

MMsINC code: MMs03260166

• Type: Neutral
• Formula: C₁₁H₁₃N₂O₈P
• SMILES: P(OCC1OC(N2C=C(C#C)C(=O)NC2=O)C(O)C1)(O)(O)=O
• InChI: InChI=1/C11H13N2O8P/c1-2-6-4-13(11(16)12-9(6)15)10-8(14)3-7(21-10)5-20-22(17,18)19/h1,4,7-8,10,14H,3,5H2,(H,12,15,16)(H2,17,18,19)/t7-,8+,10+/m0/s1

Potential Energy
Epot(MMFF94)=-41.834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.205 g/mol
• logS: -0.99178
• SlogP: -2.42969
• Reactive groups: 0

Topological Properties

• Globularity: 0.122451
• Sterimol/B1: 2.077
• Sterimol/B2: 2.95635
• Sterimol/B3: 5.56771
• Sterimol/B4: 6.81093
• Sterimol/L: 16.1387

Surface and Volume Properties

• Accessible surface: 537.419
• Positive charged surface: 280.086
• Negative charged surface: 257.334
• Volume: 259.875
• Hydrophobic surface: 229.568
• Hydrophilic surface: 307.851

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1