NCID-ZINC01576018

MMsINC code: MMs02234644

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C18H26N2O5/c1-4-8-14(16(21)20-15(12(2)3)17(22)23)19-18(24)25-11-13-9-6-5-7-10-13/h5-7,9-10,12,14-15H,4,8,11H2,1-3H3,(H,19,24)(H,20,21)(H,22,23)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=62.3011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.415 g/mol
• logS: -3.55119
• SlogP: 2.5733
• Reactive groups: 0

Topological Properties

• Globularity: 0.0774609
• Sterimol/B1: 2.2159
• Sterimol/B2: 3.57027
• Sterimol/B3: 4.79664
• Sterimol/B4: 8.86168
• Sterimol/L: 18.1902

Surface and Volume Properties

• Accessible surface: 644.697
• Positive charged surface: 420.779
• Negative charged surface: 223.918
• Volume: 344.75
• Hydrophobic surface: 423.873
• Hydrophilic surface: 220.824

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