MMsINC Database Search


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MMsINC code: MMs01223092

Type: Neutral
Formula: C₁₆H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1OCC(O)CNc1ccccc1OC

InChI:

InChI=1/C16H17Cl2NO3/c1-21-16-5-3-2-4-14(16)19-9-12(20)10-22-15-7-6-11(17)8-13(15)18/h2-8,12,19-20H,9-10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3589 kcal/mol

Physical Properties
Molecular Weight: 342.222 g/mol	logS: -4.34248	SlogP: 3.8538	Reactive groups: 0

Topological Properties
Globularity: 0.0155094	Sterimol/B1: 2.3943	Sterimol/B2: 2.90046	Sterimol/B3: 3.63119
Sterimol/B4: 7.28961	Sterimol/L: 18.3791

Surface and Volume Properties
Accessible surface: 601.097	Positive charged surface: 332.335	Negative charged surface: 268.762	Volume: 306
Hydrophobic surface: 538.456	Hydrophilic surface: 62.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.