SIAL-ZINC04794508

MMsINC code: MMs03925546

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

Potential Energy
Epot(MMFF94)=75.8416 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: 0.0640828
• Sterimol/B1: 2.50307
• Sterimol/B2: 3.51995
• Sterimol/B3: 5.69004
• Sterimol/B4: 7.70575
• Sterimol/L: 19.8901

Surface and Volume Properties

• Accessible surface: 688.605
• Positive charged surface: 453.598
• Negative charged surface: 235.007
• Volume: 375.375
• Hydrophobic surface: 469.838
• Hydrophilic surface: 218.767

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