CHEMBRIDGE-ZINC04196126

MMsINC code: MMs00765805

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₅
• SMILES: OC(C#Cc1ccccc1C(=O)NC(CC(=O)N)C(O)=O)(C)C
• InChI: InChI=1/C16H18N2O5/c1-16(2,23)8-7-10-5-3-4-6-11(10)14(20)18-12(15(21)22)9-13(17)19/h3-6,12,23H,9H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=53.7423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.329 g/mol
• logS: -3.04101
• SlogP: -0.132592
• Reactive groups: 0

Topological Properties

• Globularity: 0.14587
• Sterimol/B1: 2.33107
• Sterimol/B2: 4.38653
• Sterimol/B3: 4.49915
• Sterimol/B4: 9.33538
• Sterimol/L: 14.0775

Surface and Volume Properties

• Accessible surface: 576.848
• Positive charged surface: 356.303
• Negative charged surface: 220.545
• Volume: 297
• Hydrophobic surface: 298.712
• Hydrophilic surface: 278.136

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