NCID-ZINC04535715

MMsINC code: MMs02390255

• Type: Neutral
• Formula: C₂₀H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C20H30N2O5/c1-5-14(4)17(18(23)21-16(19(24)25)11-13(2)3)22-20(26)27-12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,5,11-12H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t14-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=66.0204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.469 g/mol
• logS: -4.58163
• SlogP: 3.2094
• Reactive groups: 0

Topological Properties

• Globularity: 0.116566
• Sterimol/B1: 2.17962
• Sterimol/B2: 2.87105
• Sterimol/B3: 7.47712
• Sterimol/B4: 7.97527
• Sterimol/L: 17.9233

Surface and Volume Properties

• Accessible surface: 686.674
• Positive charged surface: 438.804
• Negative charged surface: 247.87
• Volume: 378.875
• Hydrophobic surface: 463.408
• Hydrophilic surface: 223.266

Pharmacophoric Properties

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