MMsINC Database Search


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MMsINC code: MMs01778209

Type: Neutral
Formula: C₁₀H₁₀ClIO₂

SMILES:

IC(C(Cl)c1ccccc1)C(OC)=O

InChI:

InChI=1/C10H10ClIO2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7/h2-6,8-9H,1H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9514 kcal/mol

Physical Properties
Molecular Weight: 324.545 g/mol	logS: -4.34016	SlogP: 3.4585	Reactive groups: 1

Topological Properties
Globularity: 0.060789	Sterimol/B1: 3.6127	Sterimol/B2: 4.01178	Sterimol/B3: 4.3105
Sterimol/B4: 4.54315	Sterimol/L: 13.3888

Surface and Volume Properties
Accessible surface: 432.4	Positive charged surface: 200.959	Negative charged surface: 231.44	Volume: 216.75
Hydrophobic surface: 349.163	Hydrophilic surface: 83.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.