MMsINC Database Search


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MMsINC code: MMs03071627

Type: Ionized
Formula: C₁₆H₇Cl₂FNO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.916 kcal/mol

Physical Properties
Molecular Weight: 335.141 g/mol	logS: -6.36201	SlogP: 3.7112	Reactive groups: 0

Topological Properties
Globularity: 0.0182271	Sterimol/B1: 2.40671	Sterimol/B2: 3.15767	Sterimol/B3: 3.51549
Sterimol/B4: 7.07607	Sterimol/L: 15.5776

Surface and Volume Properties
Accessible surface: 504.669	Positive charged surface: 155.662	Negative charged surface: 340.396	Volume: 271.125
Hydrophobic surface: 406.055	Hydrophilic surface: 98.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03071626
PUBCHEM-ZINC03757075