MMsINC Database Search


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MMsINC code: MMs00589833

Type: Neutral
Formula: C₁₉H₁₃Cl₂NO

SMILES:

Clc1c(cccc1Cl)C1CC(=O)Nc2c1ccc1c2cccc1

InChI:

InChI=1/C19H13Cl2NO/c20-16-7-3-6-13(18(16)21)15-10-17(23)22-19-12-5-2-1-4-11(12)8-9-14(15)19/h1-9,15H,10H2,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.64 kcal/mol

Physical Properties
Molecular Weight: 342.225 g/mol	logS: -6.64168	SlogP: 5.6207	Reactive groups: 0

Topological Properties
Globularity: 0.201367	Sterimol/B1: 3.46431	Sterimol/B2: 4.33208	Sterimol/B3: 5.32176
Sterimol/B4: 5.44827	Sterimol/L: 14.8181

Surface and Volume Properties
Accessible surface: 531.112	Positive charged surface: 216.785	Negative charged surface: 303.255	Volume: 298.625
Hydrophobic surface: 477.079	Hydrophilic surface: 54.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.