MMsINC Database Search


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MMsINC code: MMs01272798

Type: Neutral
Formula: C₁₆H₁₄Cl₂FNO₂

SMILES:

Clc1cc(OCC(=O)NCCc2ccc(F)cc2)ccc1Cl

InChI:

InChI=1/C16H14Cl2FNO2/c17-14-6-5-13(9-15(14)18)22-10-16(21)20-8-7-11-1-3-12(19)4-2-11/h1-6,9H,7-8,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4657 kcal/mol

Physical Properties
Molecular Weight: 342.197 g/mol	logS: -5.20076	SlogP: 3.87017	Reactive groups: 0

Topological Properties
Globularity: 0.0342705	Sterimol/B1: 2.42081	Sterimol/B2: 4.29063	Sterimol/B3: 4.61967
Sterimol/B4: 4.81883	Sterimol/L: 20.2099

Surface and Volume Properties
Accessible surface: 582.509	Positive charged surface: 270.22	Negative charged surface: 312.288	Volume: 295.625
Hydrophobic surface: 522.095	Hydrophilic surface: 60.414

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.