PUBCHEM-ZINC00627426

MMsINC code: MMs02715514

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₄
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C
• InChI: InChI=1/C22H22N2O4/c1-14-10-12-15(13-11-14)23-21(26)18-8-4-5-9-19(18)24-20(25)16-6-2-3-7-17(16)22(27)28/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=96.5573 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.428 g/mol
• logS: -3.95818
• SlogP: 3.85282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852907
• Sterimol/B1: 2.73575
• Sterimol/B2: 4.11487
• Sterimol/B3: 4.49557
• Sterimol/B4: 10.1028
• Sterimol/L: 16.299

Surface and Volume Properties

• Accessible surface: 649.611
• Positive charged surface: 393.986
• Negative charged surface: 255.625
• Volume: 359
• Hydrophobic surface: 500.816
• Hydrophilic surface: 148.795

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