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APOLLO-ZINC02243471

MMsINC code: MMs00051311

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

Clc1cc(ccc1C(O)=O)C

InChI:

InChI=1/C8H7ClO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7211 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.56249	SlogP: 2.34662	Reactive groups: 0

Topological Properties
Globularity: 0.0149752	Sterimol/B1: 2.10214	Sterimol/B2: 2.51214	Sterimol/B3: 3.52877
Sterimol/B4: 4.988	Sterimol/L: 10.7178

Surface and Volume Properties
Accessible surface: 336.321	Positive charged surface: 164.54	Negative charged surface: 171.782	Volume: 149.875
Hydrophobic surface: 248.747	Hydrophilic surface: 87.574

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

MMs00051312
APOLLO-ZINC02243471