MMsINC Database Search


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MMsINC code: MMs00779122

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)C(=O)N)C

InChI:

InChI=1/C16H14Cl2N2O3/c1-9(23-14-7-4-11(17)8-13(14)18)16(22)20-12-5-2-10(3-6-12)15(19)21/h2-9H,1H3,(H2,19,21)(H,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5589 kcal/mol

Physical Properties
Molecular Weight: 353.205 g/mol	logS: -5.4796	SlogP: 3.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0471356	Sterimol/B1: 2.28028	Sterimol/B2: 2.87417	Sterimol/B3: 5.28091
Sterimol/B4: 6.45535	Sterimol/L: 18.9364

Surface and Volume Properties
Accessible surface: 576.107	Positive charged surface: 260.744	Negative charged surface: 315.363	Volume: 301.875
Hydrophobic surface: 415.768	Hydrophilic surface: 160.339

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.