MMsINC Database Search


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MMsINC code: MMs00623366

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H15Cl2NO2/c1-2-21-15-13(17)8-12(9-14(15)18)16(20)19-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7091 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.14508	SlogP: 4.5885	Reactive groups: 0

Topological Properties
Globularity: 0.046244	Sterimol/B1: 3.08286	Sterimol/B2: 3.6592	Sterimol/B3: 3.67571
Sterimol/B4: 6.00283	Sterimol/L: 16.7736

Surface and Volume Properties
Accessible surface: 568.23	Positive charged surface: 285.195	Negative charged surface: 283.035	Volume: 291.625
Hydrophobic surface: 491.166	Hydrophilic surface: 77.064

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.