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OAKWOOD-ZINC02571853

MMsINC code: MMs02546423

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

Clc1c(cccc1C)C(O)=O

InChI:

InChI=1/C8H7ClO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6724 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.24904	SlogP: 2.34662	Reactive groups: 0

Topological Properties
Globularity: 0.0174574	Sterimol/B1: 2.10378	Sterimol/B2: 2.5123	Sterimol/B3: 3.69707
Sterimol/B4: 5.42249	Sterimol/L: 10.5234

Surface and Volume Properties
Accessible surface: 331.326	Positive charged surface: 167.868	Negative charged surface: 163.458	Volume: 148.75
Hydrophobic surface: 244.117	Hydrophilic surface: 87.209

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

MMs02546424
OAKWOOD-ZINC02571853