MMsINC Database Search


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MMsINC code: MMs01399769

Type: Neutral
Formula: C₁₆H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(OC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C16H16ClNO2/c1-11-3-9-15(10-4-11)18-16(19)20-12(2)13-5-7-14(17)8-6-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5423 kcal/mol

Physical Properties
Molecular Weight: 289.762 g/mol	logS: -4.96711	SlogP: 5.05362	Reactive groups: 0

Topological Properties
Globularity: 0.0666992	Sterimol/B1: 3.134	Sterimol/B2: 3.70092	Sterimol/B3: 4.68756
Sterimol/B4: 4.72884	Sterimol/L: 17.9694

Surface and Volume Properties
Accessible surface: 547.443	Positive charged surface: 290.331	Negative charged surface: 257.112	Volume: 277
Hydrophobic surface: 480.297	Hydrophilic surface: 67.146

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.