MMsINC Database Search


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MMsINC code: MMs00448620

Type: Neutral
Formula: C₈H₈ClNO

SMILES:

ClC(C(=O)N)c1ccccc1

InChI:

InChI=1/C8H8ClNO/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6569 kcal/mol

Physical Properties
Molecular Weight: 169.611 g/mol	logS: -2.40228	SlogP: 1.5473	Reactive groups: 0

Topological Properties
Globularity: 0.114336	Sterimol/B1: 2.39553	Sterimol/B2: 3.60736	Sterimol/B3: 3.73215
Sterimol/B4: 4.69667	Sterimol/L: 10.5568

Surface and Volume Properties
Accessible surface: 346.359	Positive charged surface: 164.331	Negative charged surface: 182.027	Volume: 153.75
Hydrophobic surface: 188.427	Hydrophilic surface: 157.932

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.