MMsINC Database Search


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MMsINC code: MMs00618927

Type: Neutral
Formula: C₉H₈ClF₂NO

SMILES:

Clc1cc(ccc1NC(=O)C(F)F)C

InChI:

InChI=1/C9H8ClF2NO/c1-5-2-3-7(6(10)4-5)13-9(14)8(11)12/h2-4,8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7291 kcal/mol

Physical Properties
Molecular Weight: 219.618 g/mol	logS: -3.32329	SlogP: 3.27192	Reactive groups: 0

Topological Properties
Globularity: 0.0260814	Sterimol/B1: 2.41062	Sterimol/B2: 2.79566	Sterimol/B3: 3.30533
Sterimol/B4: 5.44304	Sterimol/L: 12.074

Surface and Volume Properties
Accessible surface: 390.762	Positive charged surface: 162.504	Negative charged surface: 228.258	Volume: 178.875
Hydrophobic surface: 268.07	Hydrophilic surface: 122.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.