MAYBRIDGE-ZINC03139062

MMsINC code: MMs02161728

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C17H24N2O5/c1-11(18-16(23)24-17(2,3)4)14(20)19-13(15(21)22)10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,18,23)(H,19,20)(H,21,22)/t11-,13-/m1/s1

Potential Energy
Epot(MMFF94)=62.5556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.388 g/mol
• logS: -3.14655
• SlogP: 1.71167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0878426
• Sterimol/B1: 2.12803
• Sterimol/B2: 3.62127
• Sterimol/B3: 5.49408
• Sterimol/B4: 8.05577
• Sterimol/L: 15.3274

Surface and Volume Properties

• Accessible surface: 614.805
• Positive charged surface: 384.595
• Negative charged surface: 230.21
• Volume: 327.25
• Hydrophobic surface: 393.965
• Hydrophilic surface: 220.84

Pharmacophoric Properties

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