MMsINC Database Search


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MMsINC code: MMs02100593

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(Cl)c(OC(C)C)cc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6163 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -5.52825	SlogP: 5.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0513898	Sterimol/B1: 2.51178	Sterimol/B2: 2.51434	Sterimol/B3: 4.21128
Sterimol/B4: 8.52507	Sterimol/L: 14.7878

Surface and Volume Properties
Accessible surface: 560.775	Positive charged surface: 265.609	Negative charged surface: 295.166	Volume: 288.875
Hydrophobic surface: 492.217	Hydrophilic surface: 68.558

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.