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APOLLO-ZINC01732233

MMsINC code: MMs00049927

Type: Neutral
Formula: C₇H₄ClFO₂

SMILES:

Clc1ccc(F)cc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4663 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: 2.58812e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09856	Sterimol/B3: 3.85632
Sterimol/B4: 4.99303	Sterimol/L: 9.82943

Surface and Volume Properties
Accessible surface: 311.667	Positive charged surface: 130.326	Negative charged surface: 181.341	Volume: 135.75
Hydrophobic surface: 225.396	Hydrophilic surface: 86.271

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

MMs00049928
APOLLO-ZINC01732233