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APOLLO-ZINC00160567

MMsINC code: MMs00045869

Type: Ionized
Formula: C₈H₆ClO₂-

SMILES:

Clc1cc(C)c(cc1)C(=O)[O-]

InChI:

InChI=1/C8H7ClO2/c1-5-4-6(9)2-3-7(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)=30.7998 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: 0.0364132	Sterimol/B1: 2.25951	Sterimol/B2: 2.46028	Sterimol/B3: 2.55456
Sterimol/B4: 6.01983	Sterimol/L: 9.96858

Surface and Volume Properties
Accessible surface: 329.134	Positive charged surface: 124.083	Negative charged surface: 205.051	Volume: 147.875
Hydrophobic surface: 249.948	Hydrophilic surface: 79.186

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:

MMs00045868
APOLLO-ZINC00160567