MMsINC Database Search


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MMsINC code: MMs00822335

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])cc1OC

InChI:

InChI=1/C14H11ClN2O4/c1-21-13-8-9(17(19)20)6-7-12(13)16-14(18)10-4-2-3-5-11(10)15/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.867 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.92977	SlogP: 3.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0159716	Sterimol/B1: 2.49729	Sterimol/B2: 2.64655	Sterimol/B3: 2.93579
Sterimol/B4: 7.78682	Sterimol/L: 15.6803

Surface and Volume Properties
Accessible surface: 512.735	Positive charged surface: 250.571	Negative charged surface: 262.164	Volume: 257.875
Hydrophobic surface: 399.671	Hydrophilic surface: 113.064

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.