MMsINC Database Search


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MMsINC code: MMs03072974

Type: Neutral
Formula: C₁₆H₁₁ClFNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0431 kcal/mol

Physical Properties
Molecular Weight: 303.72 g/mol	logS: -5.1301	SlogP: 4.25447	Reactive groups: 0

Topological Properties
Globularity: 0.0536345	Sterimol/B1: 2.57838	Sterimol/B2: 2.5848	Sterimol/B3: 3.63892
Sterimol/B4: 7.61906	Sterimol/L: 15.2381

Surface and Volume Properties
Accessible surface: 496.168	Positive charged surface: 222.316	Negative charged surface: 270.664	Volume: 261.25
Hydrophobic surface: 392.899	Hydrophilic surface: 103.269

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

MMs03072975
PUBCHEM-ZINC03759859