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MMsINC code: MMs01401414

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C16H15ClN2O4/c1-23-13-5-2-11(3-6-13)8-9-18-16(20)14-10-12(19(21)22)4-7-15(14)17/h2-7,10H,8-9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.472 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.93528	SlogP: 3.22927	Reactive groups: 0

Topological Properties
Globularity: 0.0408521	Sterimol/B1: 2.65669	Sterimol/B2: 4.73378	Sterimol/B3: 5.12936
Sterimol/B4: 5.30739	Sterimol/L: 18.5706

Surface and Volume Properties
Accessible surface: 579.952	Positive charged surface: 298.561	Negative charged surface: 281.391	Volume: 295.375
Hydrophobic surface: 452.263	Hydrophilic surface: 127.689

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.