MMsINC Database Search


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MMsINC code: MMs00715858

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO

SMILES:

Clc1cccc(Cl)c1\C=C\C(=O)NCCC

InChI:

InChI=1/C12H13Cl2NO/c1-2-8-15-12(16)7-6-9-10(13)4-3-5-11(9)14/h3-7H,2,8H2,1H3,(H,15,16)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5863 kcal/mol

Physical Properties
Molecular Weight: 258.148 g/mol	logS: -4.03439	SlogP: 3.5328	Reactive groups: 0

Topological Properties
Globularity: 0.0273123	Sterimol/B1: 2.87671	Sterimol/B2: 3.28692	Sterimol/B3: 4.09829
Sterimol/B4: 4.99929	Sterimol/L: 15.8975

Surface and Volume Properties
Accessible surface: 481.528	Positive charged surface: 246.503	Negative charged surface: 235.026	Volume: 235.875
Hydrophobic surface: 409.159	Hydrophilic surface: 72.369

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.