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ALFAAESAR-ZINC02381664

MMsINC code: MMs00022926

Type: Neutral
Formula: C₇H₃ClF₂O₂

SMILES:

Clc1ccc(F)c(C(O)=O)c1F

InChI:

InChI=1/C7H3ClF2O2/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.028 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.548 g/mol	logS: -2.67853	SlogP: 2.3164	Reactive groups: 0

Topological Properties
Globularity: 0.0512861	Sterimol/B1: 2.55669	Sterimol/B2: 2.61624	Sterimol/B3: 3.11592
Sterimol/B4: 5.88632	Sterimol/L: 9.8118

Surface and Volume Properties
Accessible surface: 325.9	Positive charged surface: 109.898	Negative charged surface: 216.002	Volume: 139.25
Hydrophobic surface: 233.169	Hydrophilic surface: 92.731

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

MMs00022927
ALFAAESAR-ZINC02381664