MMsINC Database Search


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MMsINC code: MMs03072975

Type: Ionized
Formula: C₁₆H₁₀ClFNO₂-

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(F)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C16H11ClFNO2/c17-10-3-1-9(2-4-10)16-13(8-15(20)21)12-7-11(18)5-6-14(12)19-16/h1-7,19H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5791 kcal/mol

Physical Properties
Molecular Weight: 302.712 g/mol	logS: -5.39055	SlogP: 2.91977	Reactive groups: 0

Topological Properties
Globularity: 0.0587518	Sterimol/B1: 2.48754	Sterimol/B2: 3.18137	Sterimol/B3: 3.64878
Sterimol/B4: 6.84252	Sterimol/L: 15.3818

Surface and Volume Properties
Accessible surface: 489.183	Positive charged surface: 193.796	Negative charged surface: 291.108	Volume: 262
Hydrophobic surface: 394.382	Hydrophilic surface: 94.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03072974
PUBCHEM-ZINC03759859