MMsINC Database Search


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MMsINC code: MMs01711396

Type: Neutral
Formula: C₁₈H₁₃Cl₂NO₃

SMILES:

Clc1cccc(Cl)c1CC(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C18H13Cl2NO3/c19-14-5-3-6-15(20)12(14)8-18(23)24-10-17(22)13-9-21-16-7-2-1-4-11(13)16/h1-7,9,21H,8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6444 kcal/mol

Physical Properties
Molecular Weight: 362.212 g/mol	logS: -5.68581	SlogP: 4.44327	Reactive groups: 1

Topological Properties
Globularity: 0.0379447	Sterimol/B1: 2.46557	Sterimol/B2: 4.74502	Sterimol/B3: 4.74621
Sterimol/B4: 5.86478	Sterimol/L: 18.8329

Surface and Volume Properties
Accessible surface: 590.897	Positive charged surface: 260.833	Negative charged surface: 324.22	Volume: 314
Hydrophobic surface: 484.863	Hydrophilic surface: 106.034

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.