MMsINC Database Search


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MMsINC code: MMs01263954

Type: Neutral
Formula: C₁₆H₁₄Cl₃NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCc1ccc(Cl)cc1

InChI:

InChI=1/C16H14Cl3NO2/c17-12-3-1-11(2-4-12)7-8-20-16(21)10-22-15-6-5-13(18)9-14(15)19/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)=66.3243 kcal/mol

Physical Properties
Molecular Weight: 358.652 g/mol	logS: -5.64007	SlogP: 4.38447	Reactive groups: 0

Topological Properties
Globularity: 0.0341792	Sterimol/B1: 2.42003	Sterimol/B2: 3.50756	Sterimol/B3: 4.81833
Sterimol/B4: 5.41343	Sterimol/L: 21.1009

Surface and Volume Properties
Accessible surface: 602.187	Positive charged surface: 256.995	Negative charged surface: 345.191	Volume: 307.375
Hydrophobic surface: 546.838	Hydrophilic surface: 55.349

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.