MMsINC Database Search


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MMsINC code: MMs01395105

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)CC(=O)NCCOc1ccccc1

InChI:

InChI=1/C16H15Cl2NO2/c17-14-7-6-12(10-15(14)18)11-16(20)19-8-9-21-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8007 kcal/mol

Physical Properties
Molecular Weight: 324.207 g/mol	logS: -4.90578	SlogP: 3.73107	Reactive groups: 0

Topological Properties
Globularity: 0.0344415	Sterimol/B1: 2.84521	Sterimol/B2: 3.58717	Sterimol/B3: 3.98062
Sterimol/B4: 4.64303	Sterimol/L: 19.2121

Surface and Volume Properties
Accessible surface: 583.957	Positive charged surface: 299.816	Negative charged surface: 284.141	Volume: 292
Hydrophobic surface: 537.902	Hydrophilic surface: 46.055

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.