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ACROSORGANICS-ZINC01678775

MMsINC code: MMs00010677

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

Clc1ccc(cc1C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6929 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: 0.018722	Sterimol/B1: 2.10275	Sterimol/B2: 2.4775	Sterimol/B3: 2.5121
Sterimol/B4: 5.69607	Sterimol/L: 9.97128

Surface and Volume Properties
Accessible surface: 335.852	Positive charged surface: 164.703	Negative charged surface: 171.149	Volume: 148.5
Hydrophobic surface: 250.855	Hydrophilic surface: 84.997

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

MMs00010678
ACROSORGANICS-ZINC01678775