MMsINC Database Search


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MMsINC code: MMs01474851

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₄

SMILES:

Clc1cc(C(OC(C(=O)Nc2ncc(Cl)cc2)C)=O)c(OC)cc1

InChI:

InChI=1/C16H14Cl2N2O4/c1-9(15(21)20-14-6-4-11(18)8-19-14)24-16(22)12-7-10(17)3-5-13(12)23-2/h3-9H,1-2H3,(H,19,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1405 kcal/mol

Physical Properties
Molecular Weight: 369.204 g/mol	logS: -4.66233	SlogP: 3.581	Reactive groups: 0

Topological Properties
Globularity: 0.0483004	Sterimol/B1: 2.28941	Sterimol/B2: 2.58481	Sterimol/B3: 5.39404
Sterimol/B4: 7.95055	Sterimol/L: 17.6946

Surface and Volume Properties
Accessible surface: 611.099	Positive charged surface: 327.642	Negative charged surface: 283.457	Volume: 313.5
Hydrophobic surface: 504.987	Hydrophilic surface: 106.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.