CHEMBRIDGE-ZINC03001603

MMsINC code: MMs00750124

• Type: Neutral
• Formula: C₁₆H₁₇FN₂O₆
• SMILES: Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C16H17FN2O6/c1-9(20)18-13(8-10-2-4-11(17)5-3-10)15(23)19-12(16(24)25)6-7-14(21)22/h2-5,8,12H,6-7H2,1H3,(H,18,20)(H,19,23)(H,21,22)(H,24,25)/b13-8+/t12-/m1/s1

Potential Energy
Epot(MMFF94)=84.5235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.318 g/mol
• logS: -2.65266
• SlogP: 0.7369
• Reactive groups: 0

Topological Properties

• Globularity: 0.106321
• Sterimol/B1: 2.99377
• Sterimol/B2: 4.20698
• Sterimol/B3: 4.94957
• Sterimol/B4: 6.58097
• Sterimol/L: 14.3992

Surface and Volume Properties

• Accessible surface: 543.607
• Positive charged surface: 323.9
• Negative charged surface: 219.707
• Volume: 302.875
• Hydrophobic surface: 313.409
• Hydrophilic surface: 230.198

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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