MMsINC Database Search


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MMsINC code: MMs02850473

Type: Neutral
Formula: C₉H₆ClIO

SMILES:

Ic1ccc(cc1)C(=O)\C=C\Cl

InChI:

InChI=1/C9H6ClIO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-6H/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0186 kcal/mol

Physical Properties
Molecular Weight: 292.503 g/mol	logS: -3.71916	SlogP: 3.3353	Reactive groups: 1

Topological Properties
Globularity: 1.18881e-07	Sterimol/B1: 2.3568	Sterimol/B2: 2.3592	Sterimol/B3: 2.52634
Sterimol/B4: 5.20362	Sterimol/L: 14.0821

Surface and Volume Properties
Accessible surface: 399.822	Positive charged surface: 103.593	Negative charged surface: 296.229	Volume: 187.5
Hydrophobic surface: 365.892	Hydrophilic surface: 33.93

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