PUBCHEM-ZINC06349815

MMsINC code: MMs03679825

• Type: Neutral
• Formula: C₁₄H₂₃N₂O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(CCCC)C(O)=O)(O)(O)=O
• InChI: InChI=1/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=-24.375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.319 g/mol
• logS: -1.1686
• SlogP: 0.75782
• Reactive groups: 0

Topological Properties

• Globularity: 0.075333
• Sterimol/B1: 2.69173
• Sterimol/B2: 4.25568
• Sterimol/B3: 6.07455
• Sterimol/B4: 6.94676
• Sterimol/L: 16.2256

Surface and Volume Properties

• Accessible surface: 614.825
• Positive charged surface: 410.941
• Negative charged surface: 203.885
• Volume: 318.125
• Hydrophobic surface: 290.27
• Hydrophilic surface: 324.555

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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