NIH-ZINC04196989

MMsINC code: MMs02533528

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₅
• SMILES: O1CCCC1CNC(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
• InChI: InChI=1/C20H24N2O5/c23-18(21-12-15-4-3-11-27-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(25)26/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,23)(H,22,24)(H,25,26)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=74.7939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.421 g/mol
• logS: -2.35542
• SlogP: 2.2009
• Reactive groups: 0

Topological Properties

• Globularity: 0.0435037
• Sterimol/B1: 2.42377
• Sterimol/B2: 4.75513
• Sterimol/B3: 4.7914
• Sterimol/B4: 5.82252
• Sterimol/L: 20.8456

Surface and Volume Properties

• Accessible surface: 654.389
• Positive charged surface: 445.158
• Negative charged surface: 209.232
• Volume: 350.125
• Hydrophobic surface: 472.908
• Hydrophilic surface: 181.481

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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