PUBCHEM-ZINC06491496

MMsINC code: MMs03765115

• Type: Neutral
• Formula: C₂₁H₂₇N₂O₅P
• SMILES: P(O)(=O)(C(N)C)CC(Cc1ccc(cc1)-c1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=99.7081 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.43 g/mol
• logS: -3.41879
• SlogP: 1.60647
• Reactive groups: 0

Topological Properties

• Globularity: 0.0843676
• Sterimol/B1: 2.86913
• Sterimol/B2: 4.14771
• Sterimol/B3: 5.12015
• Sterimol/B4: 6.97351
• Sterimol/L: 19.2693

Surface and Volume Properties

• Accessible surface: 675.33
• Positive charged surface: 387.828
• Negative charged surface: 277.188
• Volume: 393.375
• Hydrophobic surface: 438.343
• Hydrophilic surface: 236.987

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1