PUBCHEM-ZINC04762665

MMsINC code: MMs03167789

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₆
• SMILES: Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C21H25N3O6/c1-13(25)18(19(22)27)24-20(28)17(11-14-7-9-16(26)10-8-14)23-21(29)30-12-15-5-3-2-4-6-15/h2-10,13,17-18,25-26H,11-12H2,1H3,(H2,22,27)(H,23,29)(H,24,28)/t13-,17+,18+/m0/s1

Potential Energy
Epot(MMFF94)=81.0363 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.446 g/mol
• logS: -3.65105
• SlogP: 0.84697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0950392
• Sterimol/B1: 2.13573
• Sterimol/B2: 4.12881
• Sterimol/B3: 6.49238
• Sterimol/B4: 9.8724
• Sterimol/L: 17.6886

Surface and Volume Properties

• Accessible surface: 723.2
• Positive charged surface: 440.214
• Negative charged surface: 282.986
• Volume: 389
• Hydrophobic surface: 452.715
• Hydrophilic surface: 270.485

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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