MMsINC Database Search


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MMsINC code: MMs00048197

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1ncc(Cl)cc1C(Oc1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0103 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -4.49456	SlogP: 3.91602	Reactive groups: 0

Topological Properties
Globularity: 0.0534218	Sterimol/B1: 3.21342	Sterimol/B2: 3.53433	Sterimol/B3: 4.41267
Sterimol/B4: 4.57742	Sterimol/L: 15.0659

Surface and Volume Properties
Accessible surface: 480.277	Positive charged surface: 221.334	Negative charged surface: 258.943	Volume: 240.5
Hydrophobic surface: 435.249	Hydrophilic surface: 45.028

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.