MMsINC Database Search


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MMsINC code: MMs00792595

Type: Neutral
Formula: C₁₆H₉ClFNO₂

SMILES:

Clc1cccc(F)c1\C=C(\C#N)/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H9ClFNO2/c17-14-2-1-3-15(18)13(14)8-12(9-19)10-4-6-11(7-5-10)16(20)21/h1-8H,(H,20,21)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9627 kcal/mol

Physical Properties
Molecular Weight: 301.704 g/mol	logS: -5.01779	SlogP: 4.24148	Reactive groups: 0

Topological Properties
Globularity: 0.23549	Sterimol/B1: 2.5466	Sterimol/B2: 3.28123	Sterimol/B3: 4.8827
Sterimol/B4: 9.28013	Sterimol/L: 12.0192

Surface and Volume Properties
Accessible surface: 487.26	Positive charged surface: 225.861	Negative charged surface: 261.399	Volume: 262.5
Hydrophobic surface: 317.038	Hydrophilic surface: 170.222

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

MMs00792596
CHEMBRIDGE-ZINC04820363