PUBCHEM-ZINC01534880

MMsINC code: MMs02813862

• Type: Neutral
• Formula: C₁₉H₂₃N₂O₆P
• SMILES: P(O)(O)(=O)CNC(Cc1ccc(cc1)-c1ccccc1)C(=O)NCCC(O)=O
• InChI: InChI=1/C19H23N2O6P/c22-18(23)10-11-20-19(24)17(21-13-28(25,26)27)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H,20,24)(H,22,23)(H2,25,26,27)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=62.4873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.375 g/mol
• logS: -2.69954
• SlogP: 0.51017
• Reactive groups: 0

Topological Properties

• Globularity: 0.0823672
• Sterimol/B1: 3.42506
• Sterimol/B2: 3.75609
• Sterimol/B3: 4.8489
• Sterimol/B4: 7.14924
• Sterimol/L: 20.3232

Surface and Volume Properties

• Accessible surface: 674.181
• Positive charged surface: 386.39
• Negative charged surface: 278.799
• Volume: 364.625
• Hydrophobic surface: 407.612
• Hydrophilic surface: 266.569

Pharmacophoric Properties

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