MMsINC Database Search


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MMsINC code: MMs03414076

Type: Neutral
Formula: C₁₂H₁₁Cl₂NO

SMILES:

Clc1cc(ccc1Cl)\C=C/C(=O)NCC=C

InChI:

InChI=1/C12H11Cl2NO/c1-2-7-15-12(16)6-4-9-3-5-10(13)11(14)8-9/h2-6,8H,1,7H2,(H,15,16)/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.605 kcal/mol

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

Topological Properties
Globularity: 0.0752621	Sterimol/B1: 2.46313	Sterimol/B2: 4.28517	Sterimol/B3: 4.52739
Sterimol/B4: 5.22352	Sterimol/L: 14.1938

Surface and Volume Properties
Accessible surface: 471.537	Positive charged surface: 212.873	Negative charged surface: 258.664	Volume: 231.125
Hydrophobic surface: 375.463	Hydrophilic surface: 96.074

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.