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ACROSORGANICS-ZINC00732122

MMsINC code: MMs00008110

Type: Neutral
Formula: C₇H₄ClFO₂

SMILES:

Clc1cc(cc(F)c1)C(O)=O

InChI:

InChI=1/C7H4ClFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5922 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.558 g/mol	logS: -2.38355	SlogP: 2.1773	Reactive groups: 0

Topological Properties
Globularity: 2.85275e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09848	Sterimol/B3: 2.47179
Sterimol/B4: 6.1636	Sterimol/L: 9.83853

Surface and Volume Properties
Accessible surface: 319.683	Positive charged surface: 119.649	Negative charged surface: 200.034	Volume: 136.125
Hydrophobic surface: 222.78	Hydrophilic surface: 96.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00008111
ACROSORGANICS-ZINC00732122