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ACROSORGANICS-ZINC01678775

MMsINC code: MMs00010678

Type: Ionized
Formula: C₈H₆ClO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4838 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.587 g/mol	logS: -2.82294	SlogP: 1.01192	Reactive groups: 0

Topological Properties
Globularity: 0.0428859	Sterimol/B1: 2.66586	Sterimol/B2: 2.67851	Sterimol/B3: 3.3279
Sterimol/B4: 5.13888	Sterimol/L: 9.90169

Surface and Volume Properties
Accessible surface: 336.949	Positive charged surface: 129.361	Negative charged surface: 207.588	Volume: 148
Hydrophobic surface: 254.04	Hydrophilic surface: 82.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00010677
ACROSORGANICS-ZINC01678775