PUBCHEM-ZINC05930319

MMsINC code: MMs03449029

• Type: Neutral
• Formula: C₁₇H₂₇N₂O₈P
• SMILES: P(OCc1c[nH+]c(C)c([O-])c1CNC(C(=O)CCCCCC(O)=O)C)(O)(O)=O
• InChI: InChI=1/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=-25.3309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.383 g/mol
• logS: -0.95034
• SlogP: 1.10712
• Reactive groups: 1

Topological Properties

• Globularity: 0.0551457
• Sterimol/B1: 2.58017
• Sterimol/B2: 2.60354
• Sterimol/B3: 4.92593
• Sterimol/B4: 10.3401
• Sterimol/L: 20.2463

Surface and Volume Properties

• Accessible surface: 720.702
• Positive charged surface: 468.441
• Negative charged surface: 252.262
• Volume: 371.125
• Hydrophobic surface: 341.006
• Hydrophilic surface: 379.696

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: 0