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MMsINC code: MMs00826051

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc(cc1)CC(NC(=O)COc1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C17H15ClN2O6/c18-12-3-1-11(2-4-12)9-15(17(22)23)19-16(21)10-26-14-7-5-13(6-8-14)20(24)25/h1-8,15H,9-10H2,(H,19,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3313 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -4.95756	SlogP: 2.43907	Reactive groups: 0

Topological Properties
Globularity: 0.073902	Sterimol/B1: 3.06573	Sterimol/B2: 4.22563	Sterimol/B3: 5.95482
Sterimol/B4: 7.03123	Sterimol/L: 16.5347

Surface and Volume Properties
Accessible surface: 619.101	Positive charged surface: 272.639	Negative charged surface: 346.462	Volume: 320.875
Hydrophobic surface: 406.978	Hydrophilic surface: 212.123

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00826052
CHEMBRIDGE-ZINC05010294