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NCID-ZINC01649147

MMsINC code: MMs02289220

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

ClCc1ccccc1C(O)=O

InChI:

InChI=1/C8H7ClO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.099 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.09312	SlogP: 2.39	Reactive groups: 1

Topological Properties
Globularity: 0.0507536	Sterimol/B1: 2.22975	Sterimol/B2: 3.57761	Sterimol/B3: 3.9805
Sterimol/B4: 4.55123	Sterimol/L: 9.52421

Surface and Volume Properties
Accessible surface: 332.362	Positive charged surface: 164.958	Negative charged surface: 167.404	Volume: 148.5
Hydrophobic surface: 181.253	Hydrophilic surface: 151.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02289221
NCID-ZINC01649147