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MMsINC code: MMs01278494

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-20-17(22)11-27-18(23)13-4-7-15(19)16(10-13)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.566 kcal/mol

Physical Properties
Molecular Weight: 392.795 g/mol	logS: -5.34345	SlogP: 2.77247	Reactive groups: 0

Topological Properties
Globularity: 0.0228598	Sterimol/B1: 2.8724	Sterimol/B2: 3.15582	Sterimol/B3: 4.58606
Sterimol/B4: 5.49813	Sterimol/L: 22.8477

Surface and Volume Properties
Accessible surface: 666.266	Positive charged surface: 362.401	Negative charged surface: 303.865	Volume: 339.875
Hydrophobic surface: 491.597	Hydrophilic surface: 174.669

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.