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MMsINC code: MMs03072424

Type: Neutral
Formula: C₁₇H₁₀ClF₂NO₂

SMILES:

Clc1cc(c2nc(cc(c2c1)C(O)=O)-c1ccc(F)cc1F)C

InChI:

InChI=1/C17H10ClF2NO2/c1-8-4-9(18)5-12-13(17(22)23)7-15(21-16(8)12)11-3-2-10(19)6-14(11)20/h2-7H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2627 kcal/mol

Physical Properties
Molecular Weight: 333.721 g/mol	logS: -5.82272	SlogP: 4.84002	Reactive groups: 0

Topological Properties
Globularity: 0.00548114	Sterimol/B1: 2.17133	Sterimol/B2: 2.25871	Sterimol/B3: 2.51903
Sterimol/B4: 9.58387	Sterimol/L: 15.6943

Surface and Volume Properties
Accessible surface: 512.19	Positive charged surface: 223.74	Negative charged surface: 277.885	Volume: 276.25
Hydrophobic surface: 406.974	Hydrophilic surface: 105.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03072425
PUBCHEM-ZINC03757888