MMsINC Database Search


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MMsINC code: MMs00635638

Type: Neutral
Formula: C₁₃H₉Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)C(=O)Nc1ccc(O)cc1

InChI:

InChI=1/C13H9Cl2NO2/c14-11-6-1-8(7-12(11)15)13(18)16-9-2-4-10(17)5-3-9/h1-7,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2014 kcal/mol

Physical Properties
Molecular Weight: 282.126 g/mol	logS: -4.4615	SlogP: 3.9513	Reactive groups: 0

Topological Properties
Globularity: 0.0176467	Sterimol/B1: 2.44309	Sterimol/B2: 2.85767	Sterimol/B3: 2.97971
Sterimol/B4: 5.69887	Sterimol/L: 16.0292

Surface and Volume Properties
Accessible surface: 473.466	Positive charged surface: 198.256	Negative charged surface: 275.211	Volume: 236.125
Hydrophobic surface: 386.069	Hydrophilic surface: 87.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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.