MMsINC Database Search


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MMsINC code: MMs02449937

Type: Neutral
Formula: C₇H₄ClIO₂+2

SMILES:

[I+2]1(Cl)OC(=O)c2c1cccc2

InChI:

InChI=1/C7H4ClIO2/c8-9-6-4-2-1-3-5(6)7(10)11-9/h1-4H/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7356 kcal/mol

Physical Properties
Molecular Weight: 282.464 g/mol	logS: -3.57482	SlogP: 1.7161	Reactive groups: 0

Topological Properties
Globularity: 0.0425439	Sterimol/B1: 3.08233	Sterimol/B2: 3.114	Sterimol/B3: 3.71113
Sterimol/B4: 4.95138	Sterimol/L: 9.6987

Surface and Volume Properties
Accessible surface: 345.688	Positive charged surface: 149.974	Negative charged surface: 195.714	Volume: 158.75
Hydrophobic surface: 296.32	Hydrophilic surface: 49.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: no related molecules available.