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ALFAAESAR-ZINC02146858

MMsINC code: MMs00022598

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C8H7ClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4709 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.13895	SlogP: 2.0468	Reactive groups: 0

Topological Properties
Globularity: 0.012209	Sterimol/B1: 2.37362	Sterimol/B2: 2.37677	Sterimol/B3: 3.50958
Sterimol/B4: 5.42425	Sterimol/L: 12.0403

Surface and Volume Properties
Accessible surface: 359.123	Positive charged surface: 196.318	Negative charged surface: 162.805	Volume: 157.875
Hydrophobic surface: 256.732	Hydrophilic surface: 102.391

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00022599
ALFAAESAR-ZINC02146858