MMsINC Database Search


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MMsINC code: MMs03071626

Type: Neutral
Formula: C₁₆H₈Cl₂FNO₂

SMILES:

Clc1cc(F)c2nc(cc(c2c1)C(O)=O)-c1cc(Cl)ccc1

InChI:

InChI=1/C16H8Cl2FNO2/c17-9-3-1-2-8(4-9)14-7-12(16(21)22)11-5-10(18)6-13(19)15(11)20-14/h1-7H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4198 kcal/mol

Physical Properties
Molecular Weight: 336.149 g/mol	logS: -6.10156	SlogP: 5.0459	Reactive groups: 0

Topological Properties
Globularity: 0.000101865	Sterimol/B1: 2.10154	Sterimol/B2: 2.11162	Sterimol/B3: 3.3856
Sterimol/B4: 7.57293	Sterimol/L: 15.4236

Surface and Volume Properties
Accessible surface: 514.436	Positive charged surface: 184.254	Negative charged surface: 319.111	Volume: 272.875
Hydrophobic surface: 405.439	Hydrophilic surface: 108.997

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03071627
PUBCHEM-ZINC03757075