AURORAFEINCHEMIE-ZINC02401095

MMsINC code: MMs00453083

• Type: Neutral
• Formula: C₁₅H₂₁FN₂O₃
• SMILES: Fc1ccc(cc1)CCNC(=O)NC(C(CC)C)C(O)=O
• InChI: InChI=1/C15H21FN2O3/c1-3-10(2)13(14(19)20)18-15(21)17-9-8-11-4-6-12(16)7-5-11/h4-7,10,13H,3,8-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t10-,13+/m1/s1

Potential Energy
Epot(MMFF94)=21.935 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 296.342 g/mol
• logS: -2.97049
• SlogP: 2.16667
• Reactive groups: 1

Topological Properties

• Globularity: 0.0515812
• Sterimol/B1: 2.5546
• Sterimol/B2: 3.02962
• Sterimol/B3: 3.56009
• Sterimol/B4: 7.39864
• Sterimol/L: 17.2004

Surface and Volume Properties

• Accessible surface: 560.615
• Positive charged surface: 340.806
• Negative charged surface: 219.809
• Volume: 283.625
• Hydrophobic surface: 389.396
• Hydrophilic surface: 171.219

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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