MMsINC Database Search


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MMsINC code: MMs00606136

Type: Neutral
Formula: C₁₆H₁₅Cl₂NO₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(Cl)ccc1OC

InChI:

InChI=1/C16H15Cl2NO3/c1-3-22-14-6-4-10(8-12(14)18)16(20)19-13-9-11(17)5-7-15(13)21-2/h4-9H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8165 kcal/mol

Physical Properties
Molecular Weight: 340.206 g/mol	logS: -5.25142	SlogP: 4.653	Reactive groups: 0

Topological Properties
Globularity: 0.0165275	Sterimol/B1: 2.78849	Sterimol/B2: 3.3255	Sterimol/B3: 4.7712
Sterimol/B4: 6.32106	Sterimol/L: 17.4561

Surface and Volume Properties
Accessible surface: 577.223	Positive charged surface: 309.293	Negative charged surface: 267.93	Volume: 297.25
Hydrophobic surface: 513.128	Hydrophilic surface: 64.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.