BACHEM-ZINC02506587

MMsINC code: MMs00483193

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₅
• SMILES: O1c2c(ccc(NC(=O)C(NC(OC(C)(C)C)=O)CCCCN)c2)C(=CC1=O)C
• InChI: InChI=1/C21H29N3O5/c1-13-11-18(25)28-17-12-14(8-9-15(13)17)23-19(26)16(7-5-6-10-22)24-20(27)29-21(2,3)4/h8-9,11-12,16H,5-7,10,22H2,1-4H3,(H,23,26)(H,24,27)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=89.6156 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.479 g/mol
• logS: -4.83118
• SlogP: 2.9697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0270418
• Sterimol/B1: 3.31555
• Sterimol/B2: 3.6038
• Sterimol/B3: 5.96423
• Sterimol/B4: 6.75609
• Sterimol/L: 18.723

Surface and Volume Properties

• Accessible surface: 708.325
• Positive charged surface: 473.915
• Negative charged surface: 234.409
• Volume: 388.375
• Hydrophobic surface: 454.593
• Hydrophilic surface: 253.732

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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