MMsINC Database Search


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MMsINC code: MMs03708651

Type: Neutral
Formula: C₁₁H₉ClF₃NO₃

SMILES:

Clc1cc2c(NC(OC2(OCC)C(F)(F)F)=O)cc1

InChI:

InChI=1/C11H9ClF3NO3/c1-2-18-10(11(13,14)15)7-5-6(12)3-4-8(7)16-9(17)19-10/h3-5H,2H2,1H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5523 kcal/mol

Physical Properties
Molecular Weight: 295.644 g/mol	logS: -4.12928	SlogP: 4.3851	Reactive groups: 0

Topological Properties
Globularity: 0.276806	Sterimol/B1: 2.4426	Sterimol/B2: 5.02706	Sterimol/B3: 5.12127
Sterimol/B4: 6.15015	Sterimol/L: 10.8669

Surface and Volume Properties
Accessible surface: 444.636	Positive charged surface: 177.814	Negative charged surface: 266.822	Volume: 221.125
Hydrophobic surface: 250.269	Hydrophilic surface: 194.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.