MMsINC Database Search


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MMsINC code: MMs03024256

Type: Neutral
Formula: C₁₂H₁₃ClF₃NO

SMILES:

ClCC(=O)NC(Cc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C12H13ClF3NO/c1-8(17-11(18)7-13)5-9-3-2-4-10(6-9)12(14,15)16/h2-4,6,8H,5,7H2,1H3,(H,17,18)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6718 kcal/mol

Physical Properties
Molecular Weight: 279.689 g/mol	logS: -3.74152	SlogP: 3.30287	Reactive groups: 1

Topological Properties
Globularity: 0.183354	Sterimol/B1: 2.47274	Sterimol/B2: 3.60292	Sterimol/B3: 4.1557
Sterimol/B4: 7.15273	Sterimol/L: 12.3389

Surface and Volume Properties
Accessible surface: 474.239	Positive charged surface: 204.01	Negative charged surface: 270.229	Volume: 237.625
Hydrophobic surface: 242.891	Hydrophilic surface: 231.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.