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OAKWOOD-ZINC04299109

MMsINC code: MMs02552673

Type: Ionized
Formula: C₈H₄ClO₃-

SMILES:

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

InChI:

InChI=1/C8H5ClO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2405 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 183.57 g/mol	logS: -2.35513	SlogP: 0.516	Reactive groups: 1

Topological Properties
Globularity: 0.0181214	Sterimol/B1: 2.42204	Sterimol/B2: 2.56342	Sterimol/B3: 3.41762
Sterimol/B4: 5.45609	Sterimol/L: 10.0144

Surface and Volume Properties
Accessible surface: 332.485	Positive charged surface: 116.525	Negative charged surface: 215.959	Volume: 147.75
Hydrophobic surface: 193.417	Hydrophilic surface: 139.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02552672
OAKWOOD-ZINC04299109