MMsINC Database Search


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MMsINC code: MMs00052055

Type: Ionized
Formula: C₉H₄ClF₂O₃-

SMILES:

Clc1ccc(cc1)C(F)(F)C(=O)C(=O)[O-]

InChI:

InChI=1/C9H5ClF2O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5928 kcal/mol

Physical Properties
Molecular Weight: 233.577 g/mol	logS: -3.38371	SlogP: 1.0623	Reactive groups: 0

Topological Properties
Globularity: 0.116492	Sterimol/B1: 2.73104	Sterimol/B2: 2.8099	Sterimol/B3: 3.39436
Sterimol/B4: 4.874	Sterimol/L: 12.4375

Surface and Volume Properties
Accessible surface: 371.664	Positive charged surface: 100.434	Negative charged surface: 271.23	Volume: 172.5
Hydrophobic surface: 199.146	Hydrophilic surface: 172.518

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

search links for this molecule:

Parent related molecule:

MMs00052054
APOLLO-ZINC02386518