PUBCHEM-ZINC06520372

MMsINC code: MMs03778842

• Type: Neutral
• Formula: C₁₄H₂₂N₃O₇P
• SMILES: P(OCc1cnc(C)c(O)c1\C=N\C(CCCCN)C(O)=O)(O)(O)=O
• InChI: InChI=1/C14H22N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b17-7+/t12-/m1/s1

Potential Energy
Epot(MMFF94)=-6.03721 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.318 g/mol
• logS: -0.03017
• SlogP: -0.09778
• Reactive groups: 0

Topological Properties

• Globularity: 0.27778
• Sterimol/B1: 2.28429
• Sterimol/B2: 2.65129
• Sterimol/B3: 8.07522
• Sterimol/B4: 9.924
• Sterimol/L: 15.2184

Surface and Volume Properties

• Accessible surface: 651.413
• Positive charged surface: 450.155
• Negative charged surface: 201.258
• Volume: 324.875
• Hydrophobic surface: 299.156
• Hydrophilic surface: 352.257

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• 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