ASINEX-ZINC05007189

MMsINC code: MMs00434554

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)C)CO)C
• InChI: InChI=1/C16H23N3O5/c1-10(14(21)19-13(9-20)16(23)24-2)18-15(22)12(17)8-11-6-4-3-5-7-11/h3-7,10,12-13,20H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/t10-,12+,13-/m0/s1

Potential Energy
Epot(MMFF94)=88.7892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.376 g/mol
• logS: -1.98925
• SlogP: -1.28883
• Reactive groups: 0

Topological Properties

• Globularity: 0.0612448
• Sterimol/B1: 2.1299
• Sterimol/B2: 2.75948
• Sterimol/B3: 6.01096
• Sterimol/B4: 6.36114
• Sterimol/L: 19.7103

Surface and Volume Properties

• Accessible surface: 626.406
• Positive charged surface: 431.896
• Negative charged surface: 194.511
• Volume: 320.125
• Hydrophobic surface: 414.11
• Hydrophilic surface: 212.296

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1