MMsINC Database Search


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MMsINC code: MMs02136582

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1cncc(Cl)c1Oc1ccc(cc1)C(=O)C

InChI:

InChI=1/C13H9Cl2NO2/c1-8(17)9-2-4-10(5-3-9)18-13-11(14)6-16-7-12(13)15/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7252 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -3.6903	SlogP: 4.3833	Reactive groups: 0

Topological Properties
Globularity: 0.116716	Sterimol/B1: 1.969	Sterimol/B2: 4.76206	Sterimol/B3: 4.76425
Sterimol/B4: 6.21372	Sterimol/L: 13.0155

Surface and Volume Properties
Accessible surface: 469.127	Positive charged surface: 221.547	Negative charged surface: 247.58	Volume: 237.25
Hydrophobic surface: 412.004	Hydrophilic surface: 57.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.