NIH-ZINC04196991

MMsINC code: MMs02533530

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=74.3841 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: 0.0298804
• Sterimol/B1: 2.27053
• Sterimol/B2: 4.01153
• Sterimol/B3: 4.7107
• Sterimol/B4: 5.32215
• Sterimol/L: 20.9294

Surface and Volume Properties

• Accessible surface: 652.924
• Positive charged surface: 444.428
• Negative charged surface: 208.497
• Volume: 348.625
• Hydrophobic surface: 472.283
• Hydrophilic surface: 180.641

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