MMsINC Database Search


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MMsINC code: MMs00767730

Type: Neutral
Formula: C₁₇H₁₁Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H11Cl2NO/c18-14-4-2-5-15(19)13(14)10-9-12-8-7-11-3-1-6-16(21)17(11)20-12/h1-10,21H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4784 kcal/mol

Physical Properties
Molecular Weight: 316.187 g/mol	logS: -5.48025	SlogP: 5.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0281019	Sterimol/B1: 3.54534	Sterimol/B2: 3.69708	Sterimol/B3: 4.092
Sterimol/B4: 4.83364	Sterimol/L: 16.2761

Surface and Volume Properties
Accessible surface: 531.221	Positive charged surface: 237.605	Negative charged surface: 288.08	Volume: 281.75
Hydrophobic surface: 465.798	Hydrophilic surface: 65.423

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.