MMsINC Database Search


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MMsINC code: MMs02099942

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₂

SMILES:

Clc1cc(NC(=O)C=2COc3c(C=2)cc(Cl)cc3)ccc1

InChI:

InChI=1/C16H11Cl2NO2/c17-12-2-1-3-14(8-12)19-16(20)11-6-10-7-13(18)4-5-15(10)21-9-11/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5621 kcal/mol

Physical Properties
Molecular Weight: 320.175 g/mol	logS: -5.53808	SlogP: 4.4079	Reactive groups: 0

Topological Properties
Globularity: 0.0114454	Sterimol/B1: 2.097	Sterimol/B2: 2.87063	Sterimol/B3: 3.45849
Sterimol/B4: 5.91927	Sterimol/L: 16.9595

Surface and Volume Properties
Accessible surface: 526.745	Positive charged surface: 227.847	Negative charged surface: 298.899	Volume: 275.875
Hydrophobic surface: 468.902	Hydrophilic surface: 57.843

Pharmacophoric Properties
Hydrogen bond donors: 1	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.