PUBCHEM-ZINC06545595

MMsINC code: MMs03789040

• Type: Neutral
• Formula: C₁₂H₁₉N₂O₈P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(C(O)C)C(O)=O)(O)(O)=O
• InChI: InChI=1/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m0/s1

Potential Energy
Epot(MMFF94)=-12.9781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.264 g/mol
• logS: 0.26615
• SlogP: -1.05158
• Reactive groups: 0

Topological Properties

• Globularity: 0.133007
• Sterimol/B1: 1.969
• Sterimol/B2: 3.2114
• Sterimol/B3: 3.90448
• Sterimol/B4: 10.3803
• Sterimol/L: 13.3461

Surface and Volume Properties

• Accessible surface: 555.642
• Positive charged surface: 348.462
• Negative charged surface: 207.179
• Volume: 288.5
• Hydrophobic surface: 199.035
• Hydrophilic surface: 356.607

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

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