MMsINC Database Search


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MMsINC code: MMs03407314

Type: Neutral
Formula: C₁₅H₁₉Cl₂NO

SMILES:

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

InChI:

InChI=1/C15H19Cl2NO/c1-10(2)18(11(3)4)15(19)9-8-12-13(16)6-5-7-14(12)17/h5-11H,1-4H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.206 kcal/mol

Physical Properties
Molecular Weight: 300.229 g/mol	logS: -4.70826	SlogP: 4.652	Reactive groups: 0

Topological Properties
Globularity: 0.202843	Sterimol/B1: 2.93462	Sterimol/B2: 2.94779	Sterimol/B3: 5.89277
Sterimol/B4: 6.11968	Sterimol/L: 11.9037

Surface and Volume Properties
Accessible surface: 495.166	Positive charged surface: 262.743	Negative charged surface: 232.423	Volume: 283.25
Hydrophobic surface: 417.056	Hydrophilic surface: 78.11

Pharmacophoric Properties
Hydrogen bond donors: 0	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.