MMsINC Database Search


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MMsINC code: MMs02709147

Type: Neutral
Formula: C₉H₈ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N

InChI:

InChI=1/C9H8ClNO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H2,11,12)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1928 kcal/mol

Physical Properties
Molecular Weight: 181.622 g/mol	logS: -2.87711	SlogP: 1.8385	Reactive groups: 1

Topological Properties
Globularity: 9.20679e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09883	Sterimol/B3: 2.54326
Sterimol/B4: 6.47388	Sterimol/L: 12.1644

Surface and Volume Properties
Accessible surface: 366.528	Positive charged surface: 164.543	Negative charged surface: 201.985	Volume: 166.125
Hydrophobic surface: 254.937	Hydrophilic surface: 111.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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.