CHEMBLOCK-ZINC01442698

MMsINC code: MMs00527354

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₅
• SMILES: OC1(CCCCC1)C#Cc1ccc(cc1)C(=O)NC(CC(=O)N)C(O)=O
• InChI: InChI=1/C19H22N2O5/c20-16(22)12-15(18(24)25)21-17(23)14-6-4-13(5-7-14)8-11-19(26)9-2-1-3-10-19/h4-7,15,26H,1-3,9-10,12H2,(H2,20,22)(H,21,23)(H,24,25)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=50.7835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.394 g/mol
• logS: -3.85773
• SlogP: 0.791708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0511151
• Sterimol/B1: 2.25689
• Sterimol/B2: 2.86118
• Sterimol/B3: 4.87414
• Sterimol/B4: 7.16921
• Sterimol/L: 17.4262

Surface and Volume Properties

• Accessible surface: 637.079
• Positive charged surface: 403.381
• Negative charged surface: 233.698
• Volume: 338
• Hydrophobic surface: 376.587
• Hydrophilic surface: 260.492

Pharmacophoric Properties

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