AURORAFEINCHEMIE-ZINC05352767

MMsINC code: MMs00474885

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=71.4876 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: 0.0817574
• Sterimol/B1: 2.74841
• Sterimol/B2: 3.90363
• Sterimol/B3: 5.04654
• Sterimol/B4: 5.66127
• Sterimol/L: 13.9973

Surface and Volume Properties

• Accessible surface: 501.155
• Positive charged surface: 309.224
• Negative charged surface: 191.931
• Volume: 259.375
• Hydrophobic surface: 287.726
• Hydrophilic surface: 213.429

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