PUBCHEM-ZINC02047626

MMsINC code: MMs02865488

• Type: Neutral
• Formula: C₁₃H₂₂N₃O₇P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(CCCN)C(O)=O)(O)(O)=O
• InChI: InChI=1/C13H22N3O7P/c1-8-12(17)10(6-16-11(13(18)19)3-2-4-14)9(5-15-8)7-23-24(20,21)22/h5,11,16-17H,2-4,6-7,14H2,1H3,(H,18,19)(H2,20,21,22)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=-24.2784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.307 g/mol
• logS: 0.29592
• SlogP: -0.69348
• Reactive groups: 0

Topological Properties

• Globularity: 0.145084
• Sterimol/B1: 2.60826
• Sterimol/B2: 3.63328
• Sterimol/B3: 4.99495
• Sterimol/B4: 10.1086
• Sterimol/L: 13.6578

Surface and Volume Properties

• Accessible surface: 591.202
• Positive charged surface: 405.381
• Negative charged surface: 185.821
• Volume: 310.375
• Hydrophobic surface: 232.685
• Hydrophilic surface: 358.517

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0