MMsINC Database Search


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MMsINC code: MMs01299490

Type: Neutral
Formula: C₁₄H₁₅ClF₃NO₃

SMILES:

Clc1ccc(cc1)C(=O)NCC(O)(\C=C\OCC)C(F)(F)F

InChI:

InChI=1/C14H15ClF3NO3/c1-2-22-8-7-13(21,14(16,17)18)9-19-12(20)10-3-5-11(15)6-4-10/h3-8,21H,2,9H2,1H3,(H,19,20)/b8-7+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4909 kcal/mol

Physical Properties
Molecular Weight: 337.725 g/mol	logS: -3.76639	SlogP: 3.3333	Reactive groups: 0

Topological Properties
Globularity: 0.0761625	Sterimol/B1: 2.28729	Sterimol/B2: 2.38205	Sterimol/B3: 4.22463
Sterimol/B4: 9.46776	Sterimol/L: 13.6997

Surface and Volume Properties
Accessible surface: 554.879	Positive charged surface: 250.345	Negative charged surface: 304.535	Volume: 278.375
Hydrophobic surface: 362.422	Hydrophilic surface: 192.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.