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MMsINC code: MMs01525639

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCCc1ccccc1)=O

InChI:

InChI=1/C17H15ClN2O5/c18-14-7-6-13(10-15(14)20(23)24)17(22)25-11-16(21)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3062 kcal/mol

Physical Properties
Molecular Weight: 362.769 g/mol	logS: -5.29307	SlogP: 2.76387	Reactive groups: 0

Topological Properties
Globularity: 0.024742	Sterimol/B1: 3.49156	Sterimol/B2: 3.61715	Sterimol/B3: 3.61871
Sterimol/B4: 5.03587	Sterimol/L: 21.0094

Surface and Volume Properties
Accessible surface: 619.811	Positive charged surface: 301.573	Negative charged surface: 318.239	Volume: 315.375
Hydrophobic surface: 455.761	Hydrophilic surface: 164.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.