MMsINC Database Search


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MMsINC code: MMs01486058

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₂

SMILES:

Clc1cc(OCC(=O)NCCc2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C16H15Cl2NO2/c17-13-6-4-12(5-7-13)8-9-19-16(20)11-21-15-3-1-2-14(18)10-15/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)=61.3043 kcal/mol

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

Topological Properties
Globularity: 0.0344494	Sterimol/B1: 2.87232	Sterimol/B2: 3.6154	Sterimol/B3: 3.62291
Sterimol/B4: 6.03656	Sterimol/L: 19.9188

Surface and Volume Properties
Accessible surface: 585.352	Positive charged surface: 274.812	Negative charged surface: 310.539	Volume: 293
Hydrophobic surface: 525.129	Hydrophilic surface: 60.223

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.