MMsINC Database Search


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MMsINC code: MMs02216243

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₂

SMILES:

Clc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6189 kcal/mol

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

Topological Properties
Globularity: 0.092448	Sterimol/B1: 2.18382	Sterimol/B2: 3.3777	Sterimol/B3: 4.43547
Sterimol/B4: 6.45991	Sterimol/L: 16.4051

Surface and Volume Properties
Accessible surface: 512.504	Positive charged surface: 226.003	Negative charged surface: 286.502	Volume: 256.125
Hydrophobic surface: 459.09	Hydrophilic surface: 53.414

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.