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ACROSORGANICS-ZINC00157872

MMsINC code: MMs00005770

Type: Neutral
Formula: C₇H₄Cl₂O₂

SMILES:

Clc1c(cccc1Cl)C(O)=O

InChI:

InChI=1/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.833 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 191.013 g/mol	logS: -2.82286	SlogP: 2.6916	Reactive groups: 0

Topological Properties
Globularity: 2.19488e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0989	Sterimol/B3: 2.49806
Sterimol/B4: 6.28912	Sterimol/L: 9.99508

Surface and Volume Properties
Accessible surface: 329.327	Positive charged surface: 123.486	Negative charged surface: 205.841	Volume: 149.125
Hydrophobic surface: 242.593	Hydrophilic surface: 86.734

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

MMs00005771
ACROSORGANICS-ZINC00157872