BACHEM-ZINC02556577

MMsINC code: MMs00483706

• Type: Neutral
• Formula: C₂₁H₂₂N₂O₅
• SMILES: O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(=O)NC(C(O)=O)C)C
• InChI: InChI=1/C21H22N2O5/c1-12(19(24)22-13(2)20(25)26)23-21(27)28-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,12-13,18H,11H2,1-2H3,(H,22,24)(H,23,27)(H,25,26)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=75.0471 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.416 g/mol
• logS: -4.91547
• SlogP: 2.5029
• Reactive groups: 0

Topological Properties

• Globularity: 0.0256512
• Sterimol/B1: 2.45818
• Sterimol/B2: 2.89619
• Sterimol/B3: 3.94282
• Sterimol/B4: 8.70325
• Sterimol/L: 20.3029

Surface and Volume Properties

• Accessible surface: 671.122
• Positive charged surface: 394.235
• Negative charged surface: 267.03
• Volume: 360.5
• Hydrophobic surface: 459.119
• Hydrophilic surface: 212.003

Pharmacophoric Properties

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