IFLAB-ZINC05258699

MMsINC code: MMs02087752

• Type: Neutral
• Formula: C₁₄H₁₉FN₂O₃
• SMILES: Fc1cc(NC(=O)CC(NCCCC)C(O)=O)ccc1
• InChI: InChI=1/C14H19FN2O3/c1-2-3-7-16-12(14(19)20)9-13(18)17-11-6-4-5-10(15)8-11/h4-6,8,12,16H,2-3,7,9H2,1H3,(H,17,18)(H,19,20)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=47.7481 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.315 g/mol
• logS: -2.57085
• SlogP: 1.9972
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746932
• Sterimol/B1: 2.16888
• Sterimol/B2: 2.86967
• Sterimol/B3: 4.02273
• Sterimol/B4: 9.34584
• Sterimol/L: 14.7054

Surface and Volume Properties

• Accessible surface: 542.785
• Positive charged surface: 353.347
• Negative charged surface: 189.438
• Volume: 265.5
• Hydrophobic surface: 387.962
• Hydrophilic surface: 154.823

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