MMsINC Database Search


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MMsINC code: MMs02311099

Type: Neutral
Formula: C₁₀H₁₀ClF₃O

SMILES:

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

InChI:

InChI=1/C10H10ClF3O/c11-6-9(15)5-7-2-1-3-8(4-7)10(12,13)14/h1-4,9,15H,5-6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2933 kcal/mol

Physical Properties
Molecular Weight: 238.636 g/mol	logS: -3.0392	SlogP: 3.15907	Reactive groups: 1

Topological Properties
Globularity: 0.0828436	Sterimol/B1: 2.49088	Sterimol/B2: 3.18028	Sterimol/B3: 3.40445
Sterimol/B4: 5.94984	Sterimol/L: 12.7348

Surface and Volume Properties
Accessible surface: 411.087	Positive charged surface: 159.771	Negative charged surface: 251.316	Volume: 193.5
Hydrophobic surface: 204.977	Hydrophilic surface: 206.11

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.