AURORAFEINCHEMIE-ZINC04090499

MMsINC code: MMs00468561

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₅
• SMILES: OC(=O)C(NC(=O)CCCc1c2c([nH]c1)cccc2)CC(O)=O
• InChI: InChI=1/C16H18N2O5/c19-14(18-13(16(22)23)8-15(20)21)7-3-4-10-9-17-12-6-2-1-5-11(10)12/h1-2,5-6,9,13,17H,3-4,7-8H2,(H,18,19)(H,20,21)(H,22,23)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=31.5613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 318.329 g/mol
• logS: -1.83967
• SlogP: 1.53467
• Reactive groups: 0

Topological Properties

• Globularity: 0.042616
• Sterimol/B1: 2.95059
• Sterimol/B2: 3.1262
• Sterimol/B3: 3.45333
• Sterimol/B4: 6.69899
• Sterimol/L: 16.8435

Surface and Volume Properties

• Accessible surface: 578.659
• Positive charged surface: 348.997
• Negative charged surface: 224.943
• Volume: 293.125
• Hydrophobic surface: 320.712
• Hydrophilic surface: 257.947

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