MMsINC Database Search


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MMsINC code: MMs01526156

Type: Neutral
Formula: C₁₅H₉ClN₂O₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1ccc(cc1OC)C#N)=O

InChI:

InChI=1/C15H9ClN2O5/c1-22-14-6-9(8-17)2-5-13(14)23-15(19)10-3-4-11(16)12(7-10)18(20)21/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.319 kcal/mol

Physical Properties
Molecular Weight: 332.699 g/mol	logS: -5.42477	SlogP: 3.34768	Reactive groups: 0

Topological Properties
Globularity: 0.0990636	Sterimol/B1: 2.35244	Sterimol/B2: 3.8802	Sterimol/B3: 4.99635
Sterimol/B4: 7.22155	Sterimol/L: 17.1751

Surface and Volume Properties
Accessible surface: 541.246	Positive charged surface: 253.585	Negative charged surface: 287.661	Volume: 274.625
Hydrophobic surface: 358.62	Hydrophilic surface: 182.626

Pharmacophoric Properties
Hydrogen bond donors: 0	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.