PUBCHEM-ZINC02043164

MMsINC code: MMs02863918

• Type: Neutral
• Formula: C₁₄H₂₁N₂O₈P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CCC(=O)CCC(N)C(O)=O)(O)(O)=O
• InChI: InChI=1/C14H21N2O8P/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/h6,12,18H,2-5,7,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=-19.0399 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.302 g/mol
• logS: 0.10797
• SlogP: -0.54781
• Reactive groups: 1

Topological Properties

• Globularity: 0.0511924
• Sterimol/B1: 2.15662
• Sterimol/B2: 3.09001
• Sterimol/B3: 3.51954
• Sterimol/B4: 10.7552
• Sterimol/L: 15.8551

Surface and Volume Properties

• Accessible surface: 629.225
• Positive charged surface: 385.759
• Negative charged surface: 243.467
• Volume: 318.25
• Hydrophobic surface: 234.575
• Hydrophilic surface: 394.65

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 1
• Basic groups: 1
• 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