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MMsINC code: MMs00826050

Type: Ionized
Formula: C₁₇H₁₄ClN₂O₆-

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)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9607 kcal/mol

Physical Properties
Molecular Weight: 377.76 g/mol	logS: -5.21801	SlogP: 1.10437	Reactive groups: 0

Topological Properties
Globularity: 0.0688656	Sterimol/B1: 2.31397	Sterimol/B2: 4.7305	Sterimol/B3: 5.8607
Sterimol/B4: 6.95744	Sterimol/L: 15.9312

Surface and Volume Properties
Accessible surface: 611.763	Positive charged surface: 257.682	Negative charged surface: 354.081	Volume: 320.875
Hydrophobic surface: 407.358	Hydrophilic surface: 204.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00826049
CHEMBRIDGE-ZINC05010293