MMsINC Database Search


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MMsINC code: MMs00427681

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₄

SMILES:

Clc1cc(NC(=O)CN2c3cc(Cl)ccc3OCC2=O)c(O)cc1

InChI:

InChI=1/C16H12Cl2N2O4/c17-9-1-3-13(21)11(5-9)19-15(22)7-20-12-6-10(18)2-4-14(12)24-8-16(20)23/h1-6,21H,7-8H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.235 kcal/mol

Physical Properties
Molecular Weight: 367.188 g/mol	logS: -4.78326	SlogP: 3.0631	Reactive groups: 0

Topological Properties
Globularity: 0.137406	Sterimol/B1: 3.52539	Sterimol/B2: 4.09106	Sterimol/B3: 5.62413
Sterimol/B4: 5.9589	Sterimol/L: 14.3556

Surface and Volume Properties
Accessible surface: 572.238	Positive charged surface: 273.56	Negative charged surface: 298.678	Volume: 301.875
Hydrophobic surface: 440.398	Hydrophilic surface: 131.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.