MMsINC Database Search


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MMsINC code: MMs00814486

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H11ClN2O3/c18-15-9-8-14(20(22)23)10-12(15)5-7-13-6-4-11-2-1-3-16(21)17(11)19-13/h1-10,21H/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.36 kcal/mol

Physical Properties
Molecular Weight: 326.739 g/mol	logS: -5.53619	SlogP: 4.6724	Reactive groups: 0

Topological Properties
Globularity: 0.00119513	Sterimol/B1: 2.12423	Sterimol/B2: 2.17527	Sterimol/B3: 4.78747
Sterimol/B4: 5.16058	Sterimol/L: 16.9312

Surface and Volume Properties
Accessible surface: 547.695	Positive charged surface: 223.226	Negative charged surface: 318.934	Volume: 282.125
Hydrophobic surface: 399.589	Hydrophilic surface: 148.106

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.