AURORAFEINCHEMIE-ZINC04083549

MMsINC code: MMs00467493

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₅
• SMILES: OC(=O)C1N(Cc2c(C1)cccc2)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C16H20N2O5/c1-9(2)13(15(21)22)17-16(23)18-8-11-6-4-3-5-10(11)7-12(18)14(19)20/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=88.7985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.345 g/mol
• logS: -2.17254
• SlogP: 1.58307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830084
• Sterimol/B1: 3.19842
• Sterimol/B2: 3.37558
• Sterimol/B3: 3.97429
• Sterimol/B4: 7.95629
• Sterimol/L: 14.4015

Surface and Volume Properties

• Accessible surface: 540.929
• Positive charged surface: 341.591
• Negative charged surface: 199.338
• Volume: 295.875
• Hydrophobic surface: 336.643
• Hydrophilic surface: 204.286

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