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MMsINC code: MMs01245658

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1ccccc1OCC)=O

InChI:

InChI=1/C17H15ClN2O6/c1-2-25-15-6-4-3-5-13(15)19-16(21)10-26-17(22)11-7-8-12(18)14(9-11)20(23)24/h3-9H,2,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.038 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.66515	SlogP: 3.4424	Reactive groups: 0

Topological Properties
Globularity: 0.013879	Sterimol/B1: 1.969	Sterimol/B2: 2.41548	Sterimol/B3: 3.53309
Sterimol/B4: 8.44665	Sterimol/L: 19.1883

Surface and Volume Properties
Accessible surface: 636.195	Positive charged surface: 327.252	Negative charged surface: 308.943	Volume: 321.125
Hydrophobic surface: 454.438	Hydrophilic surface: 181.757

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.