PUBCHEM-ZINC06225490

MMsINC code: MMs03620509

• Type: Neutral
• Formula: C₁₄H₁₇FN₄O₄
• SMILES: Fc1ccc(cc1)CNC(=O)C(NC(=O)C1NC(=O)NC1)CO
• InChI: InChI=1/C14H17FN4O4/c15-9-3-1-8(2-4-9)5-16-12(21)11(7-20)18-13(22)10-6-17-14(23)19-10/h1-4,10-11,20H,5-7H2,(H,16,21)(H,18,22)(H2,17,19,23)/t10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=46.4023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.312 g/mol
• logS: -1.95865
• SlogP: -1.1332
• Reactive groups: 0

Topological Properties

• Globularity: 0.052641
• Sterimol/B1: 2.36678
• Sterimol/B2: 2.95168
• Sterimol/B3: 3.9077
• Sterimol/B4: 6.46994
• Sterimol/L: 18.2742

Surface and Volume Properties

• Accessible surface: 568.906
• Positive charged surface: 366.428
• Negative charged surface: 202.478
• Volume: 279.375
• Hydrophobic surface: 330.899
• Hydrophilic surface: 238.007

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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