MMsINC Database Search


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MMsINC code: MMs02896342

Type: Neutral
Formula: C₁₆H₉ClFNO₂

SMILES:

Clc1cc(ccc1)-c1nc2c(cc(F)cc2)c(c1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1368 kcal/mol

Physical Properties
Molecular Weight: 301.704 g/mol	logS: -5.36727	SlogP: 4.3925	Reactive groups: 0

Topological Properties
Globularity: 0.000103522	Sterimol/B1: 2.101	Sterimol/B2: 2.11222	Sterimol/B3: 3.14003
Sterimol/B4: 7.56342	Sterimol/L: 14.4899

Surface and Volume Properties
Accessible surface: 492.184	Positive charged surface: 204.526	Negative charged surface: 276.586	Volume: 258.25
Hydrophobic surface: 382.725	Hydrophilic surface: 109.459

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

MMs02896343
PUBCHEM-ZINC02536648