MMsINC Database Search


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MMsINC code: MMs00112281

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccc(OCC(=O)NNC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C16H15ClN2O4/c1-22-13-6-2-11(3-7-13)16(21)19-18-15(20)10-23-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.896 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.44489	SlogP: 2.1886	Reactive groups: 0

Topological Properties
Globularity: 0.00294548	Sterimol/B1: 2.37616	Sterimol/B2: 2.37832	Sterimol/B3: 2.56059
Sterimol/B4: 6.07068	Sterimol/L: 21.6143

Surface and Volume Properties
Accessible surface: 597.935	Positive charged surface: 323.879	Negative charged surface: 274.056	Volume: 295.375
Hydrophobic surface: 473.432	Hydrophilic surface: 124.503

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.