MMsINC Database Search


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MMsINC code: MMs01866347

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

ClCC(=O)NC(CC(=O)C)c1ccccc1

InChI:

InChI=1/C12H14ClNO2/c1-9(15)7-11(14-12(16)8-13)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0715 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -2.51692	SlogP: 2.1573	Reactive groups: 1

Topological Properties
Globularity: 0.177702	Sterimol/B1: 2.23518	Sterimol/B2: 2.85851	Sterimol/B3: 4.13
Sterimol/B4: 7.84098	Sterimol/L: 13.1239

Surface and Volume Properties
Accessible surface: 464.855	Positive charged surface: 250.723	Negative charged surface: 214.132	Volume: 227.125
Hydrophobic surface: 333.946	Hydrophilic surface: 130.909

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