MMsINC Database Search


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MMsINC code: MMs02360897

Type: Neutral
Formula: C₁₀H₁₂ClNO

SMILES:

ClCC(=O)CCc1ccc(N)cc1

InChI:

InChI=1/C10H12ClNO/c11-7-10(13)6-3-8-1-4-9(12)5-2-8/h1-2,4-5H,3,6-7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7343 kcal/mol

Physical Properties
Molecular Weight: 197.665 g/mol	logS: -2.11934	SlogP: 2.00927	Reactive groups: 1

Topological Properties
Globularity: 0.0715426	Sterimol/B1: 2.42397	Sterimol/B2: 2.72443	Sterimol/B3: 3.34312
Sterimol/B4: 4.82278	Sterimol/L: 14.4704

Surface and Volume Properties
Accessible surface: 409.376	Positive charged surface: 232.615	Negative charged surface: 176.761	Volume: 190.125
Hydrophobic surface: 246.174	Hydrophilic surface: 163.202

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.