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APOLLO-ZINC00139433

MMsINC code: MMs00043487

Type: Neutral
Formula: C₆H₃Cl₂NO₂

SMILES:

Clc1ccc(Cl)nc1C(O)=O

InChI:

InChI=1/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0615 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.001 g/mol	logS: -2.0289	SlogP: 2.0866	Reactive groups: 0

Topological Properties
Globularity: 2.21497e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09889	Sterimol/B3: 3.61139
Sterimol/B4: 5.9866	Sterimol/L: 9.73504

Surface and Volume Properties
Accessible surface: 327.346	Positive charged surface: 115.035	Negative charged surface: 212.312	Volume: 141.875
Hydrophobic surface: 210.366	Hydrophilic surface: 116.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00043488
APOLLO-ZINC00139433