MMsINC Database Search


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MMsINC code: MMs03405451

Type: Neutral
Formula: C₁₂H₁₁Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C/C(=O)NCC=C

InChI:

InChI=1/C12H11Cl2NO/c1-2-8-15-12(16)7-6-9-10(13)4-3-5-11(9)14/h2-7H,1,8H2,(H,15,16)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.136 kcal/mol

Physical Properties
Molecular Weight: 256.132 g/mol	logS: -4.00164	SlogP: 3.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0958726	Sterimol/B1: 3.02446	Sterimol/B2: 3.75467	Sterimol/B3: 4.41512
Sterimol/B4: 5.33175	Sterimol/L: 13.4404

Surface and Volume Properties
Accessible surface: 460.613	Positive charged surface: 220.552	Negative charged surface: 240.061	Volume: 230.875
Hydrophobic surface: 372.622	Hydrophilic surface: 87.991

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.