AURORAFEINCHEMIE-ZINC04064083

MMsINC code: MMs00465198

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₅
• SMILES: OC(=O)c1cc(NC(=O)NC(CC(C)C)C(O)=O)ccc1
• InChI: InChI=1/C14H18N2O5/c1-8(2)6-11(13(19)20)16-14(21)15-10-5-3-4-9(7-10)12(17)18/h3-5,7-8,11H,6H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=38.4019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.307 g/mol
• logS: -2.95285
• SlogP: 2.0056
• Reactive groups: 0

Topological Properties

• Globularity: 0.130088
• Sterimol/B1: 2.11447
• Sterimol/B2: 3.47318
• Sterimol/B3: 5.43203
• Sterimol/B4: 6.37118
• Sterimol/L: 14.6353

Surface and Volume Properties

• Accessible surface: 541.961
• Positive charged surface: 328.725
• Negative charged surface: 213.236
• Volume: 270.875
• Hydrophobic surface: 269.086
• Hydrophilic surface: 272.875

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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