CHEMSTAR-ZINC04523981

MMsINC code: MMs01114557

• Type: Neutral
• Formula: C₁₅H₁₇N₃O₅
• SMILES: OC(=O)\C=C\C(=O)NNC(=O)CCC(=O)NCc1ccccc1
• InChI: InChI=1/C15H17N3O5/c19-12(16-10-11-4-2-1-3-5-11)6-7-13(20)17-18-14(21)8-9-15(22)23/h1-5,8-9H,6-7,10H2,(H,16,19)(H,17,20)(H,18,21)(H,22,23)/b9-8+

Potential Energy
Epot(MMFF94)=28.2561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.317 g/mol
• logS: -2.25357
• SlogP: 0.1376
• Reactive groups: 0

Topological Properties

• Globularity: 0.0215374
• Sterimol/B1: 2.48607
• Sterimol/B2: 3.61718
• Sterimol/B3: 3.61819
• Sterimol/B4: 5.12447
• Sterimol/L: 22.4981

Surface and Volume Properties

• Accessible surface: 607.333
• Positive charged surface: 355.432
• Negative charged surface: 251.901
• Volume: 295
• Hydrophobic surface: 344.047
• Hydrophilic surface: 263.286

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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