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MMsINC code: MMs00472915

Type: Neutral
Formula: C₁₄H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)NC(CC(C)C)C(O)=O

InChI:

InChI=1/C14H19FN2O3/c1-9(2)7-12(13(18)19)17-14(20)16-8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5821 kcal/mol

Physical Properties
Molecular Weight: 282.315 g/mol	logS: -3.22247	SlogP: 2.3906	Reactive groups: 1

Topological Properties
Globularity: 0.0756922	Sterimol/B1: 2.5267	Sterimol/B2: 2.5366	Sterimol/B3: 4.5886
Sterimol/B4: 7.46056	Sterimol/L: 15.3489

Surface and Volume Properties
Accessible surface: 535.35	Positive charged surface: 325.49	Negative charged surface: 209.86	Volume: 266.5
Hydrophobic surface: 349.128	Hydrophilic surface: 186.222

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00472916
AURORAFEINCHEMIE-ZINC05215588