MMsINC Database Search


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MMsINC code: MMs01525781

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(OCC(=O)NCc1ccccc1OC)=O

InChI:

InChI=1/C17H15ClN2O6/c1-25-15-5-3-2-4-11(15)9-19-16(21)10-26-17(22)13-8-12(20(23)24)6-7-14(13)18/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6133 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.28198	SlogP: 2.9964	Reactive groups: 0

Topological Properties
Globularity: 0.0682609	Sterimol/B1: 2.236	Sterimol/B2: 2.73896	Sterimol/B3: 6.24083
Sterimol/B4: 6.24282	Sterimol/L: 18.6126

Surface and Volume Properties
Accessible surface: 636.483	Positive charged surface: 341.286	Negative charged surface: 295.197	Volume: 322.625
Hydrophobic surface: 467.944	Hydrophilic surface: 168.539

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.