PUBCHEM-ZINC03870761

MMsINC code: MMs03079865

• Type: Neutral
• Formula: C₁₃H₁₉N₂O₉P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(CC(O)=O)(C(O)=O)C)(O)(O)=O
• InChI: InChI=1/C13H19N2O9P/c1-7-11(18)9(8(4-14-7)6-24-25(21,22)23)5-15-13(2,12(19)20)3-10(16)17/h4,15,18H,3,5-6H2,1-2H3,(H,16,17)(H,19,20)(H2,21,22,23)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=-9.09042 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.274 g/mol
• logS: 0.18585
• SlogP: -0.56758
• Reactive groups: 0

Topological Properties

• Globularity: 0.100818
• Sterimol/B1: 2.02116
• Sterimol/B2: 3.1855
• Sterimol/B3: 3.92288
• Sterimol/B4: 10.6334
• Sterimol/L: 14.1753

Surface and Volume Properties

• Accessible surface: 580.955
• Positive charged surface: 352.552
• Negative charged surface: 228.403
• Volume: 306.5
• Hydrophobic surface: 192.937
• Hydrophilic surface: 388.018

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0