MAYBRIDGE-ZINC01628895

MMsINC code: MMs02157963

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NCCCCC(NC(=O)C)C(O)=O
• InChI: InChI=1/C16H22N2O5/c1-12(19)18-14(15(20)21)9-5-6-10-17-16(22)23-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,17,22)(H,18,19)(H,20,21)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=21.7628 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.361 g/mol
• logS: -2.38891
• SlogP: 1.9388
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328239
• Sterimol/B1: 2.09562
• Sterimol/B2: 3.5635
• Sterimol/B3: 3.63393
• Sterimol/B4: 7.66899
• Sterimol/L: 19.5188

Surface and Volume Properties

• Accessible surface: 630.506
• Positive charged surface: 406.859
• Negative charged surface: 223.647
• Volume: 311.25
• Hydrophobic surface: 429.588
• Hydrophilic surface: 200.918

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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