MMsINC Database Search


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MMsINC code: MMs01478016

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)Nc2cc(ccc2)C)=O)c1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5708 kcal/mol

Physical Properties
Molecular Weight: 353.205 g/mol	logS: -5.42642	SlogP: 3.67952	Reactive groups: 0

Topological Properties
Globularity: 0.0185997	Sterimol/B1: 2.31962	Sterimol/B2: 3.36437	Sterimol/B3: 3.83597
Sterimol/B4: 6.36718	Sterimol/L: 18.9431

Surface and Volume Properties
Accessible surface: 588.638	Positive charged surface: 291.867	Negative charged surface: 296.771	Volume: 301.125
Hydrophobic surface: 469.387	Hydrophilic surface: 119.251

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

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.