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APOLLO-ZINC02382242

MMsINC code: MMs00051797

Type: Ionized
Formula: C₈H₅ClFO₂-

SMILES:

Clc1cccc(CC(=O)[O-])c1F

InChI:

InChI=1/C8H6ClFO2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8435 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 187.577 g/mol	logS: -2.70547	SlogP: 0.77147	Reactive groups: 0

Topological Properties
Globularity: 0.092677	Sterimol/B1: 2.50267	Sterimol/B2: 2.90225	Sterimol/B3: 3.39328
Sterimol/B4: 5.7537	Sterimol/L: 9.89546

Surface and Volume Properties
Accessible surface: 339.607	Positive charged surface: 121.86	Negative charged surface: 217.747	Volume: 151.125
Hydrophobic surface: 252.106	Hydrophilic surface: 87.501

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:

MMs00051796
APOLLO-ZINC02382242