MMsINC Database Search


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MMsINC code: MMs02617266

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1CC1CC(NC1)C(O)=O

InChI:

InChI=1/C12H13Cl2NO2/c13-9-2-1-8(10(14)5-9)3-7-4-11(12(16)17)15-6-7/h1-2,5,7,11,15H,3-4,6H2,(H,16,17)/t7-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9999 kcal/mol

Physical Properties
Molecular Weight: 274.147 g/mol	logS: -3.07821	SlogP: 2.59857	Reactive groups: 0

Topological Properties
Globularity: 0.095494	Sterimol/B1: 2.46414	Sterimol/B2: 3.41339	Sterimol/B3: 3.68925
Sterimol/B4: 6.02116	Sterimol/L: 15.0368

Surface and Volume Properties
Accessible surface: 464.485	Positive charged surface: 229.963	Negative charged surface: 234.522	Volume: 236.75
Hydrophobic surface: 340.336	Hydrophilic surface: 124.149

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.