MMsINC Database Search


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MMsINC code: MMs01489651

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₂O₃

SMILES:

Clc1ccc(Cl)cc1OC(C(=O)NC(=O)NCC)C

InChI:

InChI=1/C12H14Cl2N2O3/c1-3-15-12(18)16-11(17)7(2)19-10-6-8(13)4-5-9(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0009 kcal/mol

Physical Properties
Molecular Weight: 305.161 g/mol	logS: -3.95936	SlogP: 2.6064	Reactive groups: 0

Topological Properties
Globularity: 0.0434735	Sterimol/B1: 2.64456	Sterimol/B2: 4.47501	Sterimol/B3: 4.50492
Sterimol/B4: 5.6136	Sterimol/L: 16.875

Surface and Volume Properties
Accessible surface: 529.316	Positive charged surface: 268.521	Negative charged surface: 260.795	Volume: 259.375
Hydrophobic surface: 393.107	Hydrophilic surface: 136.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.