MMsINC Database Search


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MMsINC code: MMs00611300

Type: Neutral
Formula: C₁₂H₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1NC(=O)c1ccoc1C

InChI:

InChI=1/C12H9Cl2NO2/c1-7-9(4-5-17-7)12(16)15-11-3-2-8(13)6-10(11)14/h2-6H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7004 kcal/mol

Physical Properties
Molecular Weight: 270.115 g/mol	logS: -4.73549	SlogP: 4.14712	Reactive groups: 0

Topological Properties
Globularity: 0.0215322	Sterimol/B1: 2.03503	Sterimol/B2: 2.45308	Sterimol/B3: 2.89388
Sterimol/B4: 6.89691	Sterimol/L: 14.0933

Surface and Volume Properties
Accessible surface: 458.414	Positive charged surface: 169.261	Negative charged surface: 289.153	Volume: 225.25
Hydrophobic surface: 422.728	Hydrophilic surface: 35.686

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.