IBS-ZINC04042899

MMsINC code: MMs01877241

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₅
• SMILES: O=C1C(C(=O)C)C(N(CCCCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C20H26N2O5/c1-13(23)17-18(14-8-10-15(11-9-14)21(2)3)22(20(27)19(17)26)12-6-4-5-7-16(24)25/h8-11,17-18H,4-7,12H2,1-3H3,(H,24,25)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=86.2389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.437 g/mol
• logS: -2.41088
• SlogP: 2.1507
• Reactive groups: 0

Topological Properties

• Globularity: 0.130094
• Sterimol/B1: 3.48242
• Sterimol/B2: 4.27718
• Sterimol/B3: 5.61191
• Sterimol/B4: 7.11272
• Sterimol/L: 15.9882

Surface and Volume Properties

• Accessible surface: 629.903
• Positive charged surface: 445.365
• Negative charged surface: 184.538
• Volume: 357.75
• Hydrophobic surface: 424.623
• Hydrophilic surface: 205.28

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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