MMsINC Database Search


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MMsINC code: MMs02674014

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1cc(NC(Oc2ccc(Cl)cc2)=O)ccc1C

InChI:

InChI=1/C14H11Cl2NO2/c1-9-2-5-11(8-13(9)16)17-14(18)19-12-6-3-10(15)4-7-12/h2-8H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7544 kcal/mol

Physical Properties
Molecular Weight: 296.153 g/mol	logS: -5.02517	SlogP: 4.91272	Reactive groups: 0

Topological Properties
Globularity: 0.0436501	Sterimol/B1: 2.71919	Sterimol/B2: 3.77624	Sterimol/B3: 4.00392
Sterimol/B4: 5.06347	Sterimol/L: 16.2652

Surface and Volume Properties
Accessible surface: 517.892	Positive charged surface: 227.984	Negative charged surface: 289.908	Volume: 255.375
Hydrophobic surface: 462.804	Hydrophilic surface: 55.088

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