MMsINC Database Search


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MMsINC code: MMs00048378

Type: Neutral
Formula: C₁₂H₉ClFNO₃

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(OC)=O

InChI:

InChI=1/C12H9ClFNO3/c1-6-9(12(16)17-2)11(15-18-6)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2689 kcal/mol

Physical Properties
Molecular Weight: 269.659 g/mol	logS: -4.1508	SlogP: 3.22912	Reactive groups: 0

Topological Properties
Globularity: 0.126735	Sterimol/B1: 3.1242	Sterimol/B2: 3.27996	Sterimol/B3: 4.16098
Sterimol/B4: 6.39238	Sterimol/L: 12.1059

Surface and Volume Properties
Accessible surface: 456.212	Positive charged surface: 226.178	Negative charged surface: 230.033	Volume: 222.25
Hydrophobic surface: 408.961	Hydrophilic surface: 47.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.