MMsINC Database Search


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MMsINC code: MMs00361613

Type: Neutral
Formula: C₁₂H₁₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)NCC=C)C

InChI:

InChI=1/C12H13Cl2NO2/c1-3-6-15-12(16)8(2)17-11-5-4-9(13)7-10(11)14/h3-5,7-8H,1,6H2,2H3,(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7991 kcal/mol

Physical Properties
Molecular Weight: 274.147 g/mol	logS: -3.89985	SlogP: 3.0629	Reactive groups: 0

Topological Properties
Globularity: 0.0745017	Sterimol/B1: 2.38191	Sterimol/B2: 2.77866	Sterimol/B3: 5.02271
Sterimol/B4: 6.03433	Sterimol/L: 16.3338

Surface and Volume Properties
Accessible surface: 498.218	Positive charged surface: 227.528	Negative charged surface: 270.69	Volume: 244.625
Hydrophobic surface: 376.674	Hydrophilic surface: 121.544

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

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.