AURORAFEINCHEMIE-ZINC05352763

MMsINC code: MMs00474883

• Type: Neutral
• Formula: C₁₄H₁₆N₂O₅
• SMILES: OC(=O)C1N(Cc2c(C1)cccc2)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C14H16N2O5/c1-8(12(17)18)15-14(21)16-7-10-5-3-2-4-9(10)6-11(16)13(19)20/h2-5,8,11H,6-7H2,1H3,(H,15,21)(H,17,18)(H,19,20)/t8-,11-/m0/s1

Potential Energy
Epot(MMFF94)=72.219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.291 g/mol
• logS: -1.769
• SlogP: 0.94697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0976222
• Sterimol/B1: 1.969
• Sterimol/B2: 4.87941
• Sterimol/B3: 5.14183
• Sterimol/B4: 5.98892
• Sterimol/L: 14.3473

Surface and Volume Properties

• Accessible surface: 500.308
• Positive charged surface: 310.934
• Negative charged surface: 189.375
• Volume: 259.625
• Hydrophobic surface: 287.131
• Hydrophilic surface: 213.177

Pharmacophoric Properties

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