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PUBCHEM-ZINC02384914

MMsINC code: MMs02886430

Type: Ionized
Formula: C₈H₆ClO₂-

SMILES:

ClC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C8H7ClO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8404 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 169.587 g/mol	logS: -2.38001	SlogP: 0.8119	Reactive groups: 0

Topological Properties
Globularity: 0.11043	Sterimol/B1: 3.16996	Sterimol/B2: 3.59747	Sterimol/B3: 3.9488
Sterimol/B4: 4.20343	Sterimol/L: 9.97009

Surface and Volume Properties
Accessible surface: 333.877	Positive charged surface: 125.459	Negative charged surface: 208.418	Volume: 148.375
Hydrophobic surface: 190.47	Hydrophilic surface: 143.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02886429
PUBCHEM-ZINC02384914