MMsINC Database Search


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MMsINC code: MMs00618440

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(NC(=O)COc2cc(C)c(cc2)C)cc(Cl)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6449 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.84811	SlogP: 4.62774	Reactive groups: 0

Topological Properties
Globularity: 0.0147674	Sterimol/B1: 2.81923	Sterimol/B2: 3.11285	Sterimol/B3: 3.35681
Sterimol/B4: 6.01242	Sterimol/L: 17.7587

Surface and Volume Properties
Accessible surface: 581.149	Positive charged surface: 269.007	Negative charged surface: 312.142	Volume: 290.875
Hydrophobic surface: 525.313	Hydrophilic surface: 55.836

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.