MMsINC Database Search


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MMsINC code: MMs00733387

Type: Neutral
Formula: C₁₂H₁₀ClF₅O₂

SMILES:

Clc1ccc(cc1)C(OCCCC(F)(F)C(F)(F)F)=O

InChI:

InChI=1/C12H10ClF5O2/c13-9-4-2-8(3-5-9)10(19)20-7-1-6-11(14,15)12(16,17)18/h2-5H,1,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7699 kcal/mol

Physical Properties
Molecular Weight: 316.653 g/mol	logS: -4.69077	SlogP: 5.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0201916	Sterimol/B1: 2.63726	Sterimol/B2: 2.63987	Sterimol/B3: 2.68167
Sterimol/B4: 5.31142	Sterimol/L: 17.3578

Surface and Volume Properties
Accessible surface: 499.411	Positive charged surface: 178.537	Negative charged surface: 320.874	Volume: 239.375
Hydrophobic surface: 307.754	Hydrophilic surface: 191.657

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.