PUBCHEM-ZINC05857445

MMsINC code: MMs03420467

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₅
• SMILES: O(C(=O)C(NC(C(=O)N(N1CCCC1)CC(O)=O)C)CCc1ccccc1)CC
• InChI: InChI=1/C21H31N3O5/c1-3-29-21(28)18(12-11-17-9-5-4-6-10-17)22-16(2)20(27)24(15-19(25)26)23-13-7-8-14-23/h4-6,9-10,16,18,22H,3,7-8,11-15H2,1-2H3,(H,25,26)/t16-,18+/m1/s1

Potential Energy
Epot(MMFF94)=121.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.495 g/mol
• logS: -2.83888
• SlogP: 1.45297
• Reactive groups: 0

Topological Properties

• Globularity: 0.105151
• Sterimol/B1: 2.45598
• Sterimol/B2: 4.04399
• Sterimol/B3: 4.65549
• Sterimol/B4: 10.592
• Sterimol/L: 17.3682

Surface and Volume Properties

• Accessible surface: 709.683
• Positive charged surface: 477.91
• Negative charged surface: 231.773
• Volume: 398.25
• Hydrophobic surface: 531.276
• Hydrophilic surface: 178.407

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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