PUBCHEM-ZINC02047162

MMsINC code: MMs02865291

• Type: Neutral
• Formula: C₁₃H₂₁N₂O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(CCC)C(O)=O)(O)(O)=O
• InChI: InChI=1/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=-24.2818 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.292 g/mol
• logS: -0.65338
• SlogP: 0.36772
• Reactive groups: 0

Topological Properties

• Globularity: 0.123633
• Sterimol/B1: 2.47163
• Sterimol/B2: 5.38143
• Sterimol/B3: 5.97883
• Sterimol/B4: 6.96165
• Sterimol/L: 12.9649

Surface and Volume Properties

• Accessible surface: 578.358
• Positive charged surface: 378.863
• Negative charged surface: 199.495
• Volume: 300.5
• Hydrophobic surface: 248.992
• Hydrophilic surface: 329.366

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