ASINEX-ZINC02132012

MMsINC code: MMs00264080

• Type: Neutral
• Formula: C₁₄H₁₇N₃O₅
• SMILES: OC(=O)CCC(=O)NNC(=O)c1ccc(NC(=O)CC)cc1
• InChI: InChI=1/C14H17N3O5/c1-2-11(18)15-10-5-3-9(4-6-10)14(22)17-16-12(19)7-8-13(20)21/h3-6H,2,7-8H2,1H3,(H,15,18)(H,16,19)(H,17,22)(H,20,21)

Potential Energy
Epot(MMFF94)=56.0766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.306 g/mol
• logS: -1.9864
• SlogP: 0.6609
• Reactive groups: 0

Topological Properties

• Globularity: 0.00924822
• Sterimol/B1: 2.23864
• Sterimol/B2: 2.55522
• Sterimol/B3: 3.12407
• Sterimol/B4: 7.09852
• Sterimol/L: 20.3461

Surface and Volume Properties

• Accessible surface: 579.6
• Positive charged surface: 357
• Negative charged surface: 222.599
• Volume: 277.375
• Hydrophobic surface: 311.246
• Hydrophilic surface: 268.354

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