MMsINC Database Search


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MMsINC code: MMs03827388

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃

SMILES:

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

InChI:

InChI=1/C12H15FN2O3/c1-15(2)10(12(17)18)7-11(16)14-9-5-3-8(13)4-6-9/h3-6,10H,7H2,1-2H3,(H,14,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.49 kcal/mol

Physical Properties
Molecular Weight: 254.261 g/mol	logS: -1.6576	SlogP: 1.1691	Reactive groups: 0

Topological Properties
Globularity: 0.0654379	Sterimol/B1: 2.48	Sterimol/B2: 2.54599	Sterimol/B3: 4.08875
Sterimol/B4: 5.87832	Sterimol/L: 13.8667

Surface and Volume Properties
Accessible surface: 456.035	Positive charged surface: 303.636	Negative charged surface: 152.399	Volume: 230.5
Hydrophobic surface: 345.142	Hydrophilic surface: 110.893

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.