PUBCHEM-ZINC06909960

MMsINC code: MMs03899997

• Type: Neutral
• Formula: C₂₁H₂₈FN₃O₄
• SMILES: Fc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C21H28FN3O4/c1-11(2)8-15(19(26)24-18(12(3)4)21(28)29)23-20(27)17-10-13-9-14(22)6-7-16(13)25(17)5/h6-7,9-12,15,18H,8H2,1-5H3,(H,23,27)(H,24,26)(H,28,29)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=85.0947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.47 g/mol
• logS: -4.6214
• SlogP: 3.0465
• Reactive groups: 0

Topological Properties

• Globularity: 0.074012
• Sterimol/B1: 2.3012
• Sterimol/B2: 2.4346
• Sterimol/B3: 6.01561
• Sterimol/B4: 8.81626
• Sterimol/L: 18.5841

Surface and Volume Properties

• Accessible surface: 682.28
• Positive charged surface: 426.843
• Negative charged surface: 249.721
• Volume: 382.375
• Hydrophobic surface: 486.552
• Hydrophilic surface: 195.728

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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