PUBCHEM-ZINC06545590

MMsINC code: MMs03789034

• Type: Neutral
• Formula: C₁₄H₁₉N₂O₈P
• SMILES: P(OCc1cnc(C)c(O)c1\C=C\C(=O)CCC(N)C(O)=O)(O)(O)=O
• InChI: InChI=1/C14H19N2O8P/c1-8-13(18)11(9(6-16-8)7-24-25(21,22)23)4-2-10(17)3-5-12(15)14(19)20/h2,4,6,12,18H,3,5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+/t12-/m0/s1

Potential Energy
Epot(MMFF94)=-2.1513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.286 g/mol
• logS: -0.2184
• SlogP: -0.32448
• Reactive groups: 1

Topological Properties

• Globularity: 0.0533323
• Sterimol/B1: 1.99127
• Sterimol/B2: 3.46927
• Sterimol/B3: 3.68358
• Sterimol/B4: 10.3755
• Sterimol/L: 17.2244

Surface and Volume Properties

• Accessible surface: 637.616
• Positive charged surface: 402.504
• Negative charged surface: 235.113
• Volume: 313.625
• Hydrophobic surface: 261.136
• Hydrophilic surface: 376.48

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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