MMsINC Database Search


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MMsINC code: MMs01613150

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO

SMILES:

Clc1cc(Cl)ccc1CNC(=O)C1CC1C

InChI:

InChI=1/C12H13Cl2NO/c1-7-4-10(7)12(16)15-6-8-2-3-9(13)5-11(8)14/h2-3,5,7,10H,4,6H2,1H3,(H,15,16)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.442 kcal/mol

Physical Properties
Molecular Weight: 258.148 g/mol	logS: -3.82367	SlogP: 3.532	Reactive groups: 0

Topological Properties
Globularity: 0.0695343	Sterimol/B1: 2.91662	Sterimol/B2: 3.16274	Sterimol/B3: 3.86844
Sterimol/B4: 4.86518	Sterimol/L: 15.3474

Surface and Volume Properties
Accessible surface: 472.896	Positive charged surface: 235.263	Negative charged surface: 237.633	Volume: 233.625
Hydrophobic surface: 418.059	Hydrophilic surface: 54.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.