MMsINC Database Search


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MMsINC code: MMs02365128

Type: Neutral
Formula: C₈H₁₀ClN

SMILES:

ClNC(C)c1ccccc1

InChI:

InChI=1/C8H10ClN/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,1H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7798 kcal/mol

Physical Properties
Molecular Weight: 155.628 g/mol	logS: -2.14822	SlogP: 2.5865	Reactive groups: 0

Topological Properties
Globularity: 0.191445	Sterimol/B1: 2.41009	Sterimol/B2: 3.8119	Sterimol/B3: 3.85217
Sterimol/B4: 4.54954	Sterimol/L: 9.98273

Surface and Volume Properties
Accessible surface: 329.363	Positive charged surface: 170.59	Negative charged surface: 158.773	Volume: 151.5
Hydrophobic surface: 277.919	Hydrophilic surface: 51.444

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

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.