MMsINC Database Search


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MMsINC code: MMs02288997

Type: Neutral
Formula: C₁₂H₁₆ClNO₂

SMILES:

ClCC(=O)Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C12H16ClNO2/c1-2-3-8-16-11-6-4-10(5-7-11)14-12(15)9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9449 kcal/mol

Physical Properties
Molecular Weight: 241.718 g/mol	logS: -3.44683	SlogP: 3.0428	Reactive groups: 1

Topological Properties
Globularity: 0.0182208	Sterimol/B1: 2.56124	Sterimol/B2: 2.88631	Sterimol/B3: 3.7829
Sterimol/B4: 3.97248	Sterimol/L: 17.8238

Surface and Volume Properties
Accessible surface: 492.855	Positive charged surface: 305.511	Negative charged surface: 187.344	Volume: 233.375
Hydrophobic surface: 346.971	Hydrophilic surface: 145.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.