MMsINC Database Search


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MMsINC code: MMs01416268

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C(OCC)=O

InChI:

InChI=1/C17H15ClN2O6/c1-2-25-17(22)12-5-3-4-6-14(12)19-16(21)10-26-15-8-7-11(20(23)24)9-13(15)18/h3-9H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.688 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.66515	SlogP: 3.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0207177	Sterimol/B1: 2.57501	Sterimol/B2: 3.28033	Sterimol/B3: 3.30136
Sterimol/B4: 9.28164	Sterimol/L: 18.6842

Surface and Volume Properties
Accessible surface: 632.934	Positive charged surface: 319.298	Negative charged surface: 313.636	Volume: 321.875
Hydrophobic surface: 459.22	Hydrophilic surface: 173.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.