CHEMBLOCK-ZINC04689576

MMsINC code: MMs00569441

• Type: Neutral
• Formula: C₂₃H₂₂N₂O₄
• SMILES: OC(C#Cc1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)(C)C
• InChI: InChI=1/C23H22N2O4/c1-23(2,29)12-11-15-7-9-16(10-8-15)21(26)25-20(22(27)28)13-17-14-24-19-6-4-3-5-18(17)19/h3-10,14,20,24,29H,13H2,1-2H3,(H,25,26)(H,27,28)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=72.2948 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.439 g/mol
• logS: -4.9998
• SlogP: 2.71598
• Reactive groups: 0

Topological Properties

• Globularity: 0.06378
• Sterimol/B1: 2.5568
• Sterimol/B2: 4.69094
• Sterimol/B3: 5.52824
• Sterimol/B4: 7.44766
• Sterimol/L: 19.3582

Surface and Volume Properties

• Accessible surface: 702.821
• Positive charged surface: 403.756
• Negative charged surface: 295.197
• Volume: 380.125
• Hydrophobic surface: 462.081
• Hydrophilic surface: 240.74

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1