PUBCHEM-ZINC03168838

MMsINC code: MMs03004489

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₃
• SMILES: OC(C#Cc1ccccc1)(CNC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C22H22N2O3/c1-22(27,12-11-16-7-3-2-4-8-16)15-24-20(21(25)26)13-17-14-23-19-10-6-5-9-18(17)19/h2-10,14,20,23-24,27H,13,15H2,1H3,(H,25,26)/t20-,22+/m0/s1

Potential Energy
Epot(MMFF94)=91.4846 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.429 g/mol
• logS: -4.2934
• SlogP: 2.55588
• Reactive groups: 0

Topological Properties

• Globularity: 0.104552
• Sterimol/B1: 3.18111
• Sterimol/B2: 4.73889
• Sterimol/B3: 5.45393
• Sterimol/B4: 8.05827
• Sterimol/L: 16.0632

Surface and Volume Properties

• Accessible surface: 642.743
• Positive charged surface: 388.695
• Negative charged surface: 251.545
• Volume: 359.625
• Hydrophobic surface: 462.954
• Hydrophilic surface: 179.789

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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