MMsINC Database Search


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MMsINC code: MMs03542912

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₄

SMILES:

Clc1cc(C(=O)Nc2ccccc2)c(O)c(c1)\C=C\[N+](=O)[O-]

InChI:

InChI=1/C15H11ClN2O4/c16-11-8-10(6-7-18(21)22)14(19)13(9-11)15(20)17-12-4-2-1-3-5-12/h1-9,19H,(H,17,20)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5435 kcal/mol

Physical Properties
Molecular Weight: 318.716 g/mol	logS: -4.73405	SlogP: 3.5453	Reactive groups: 1

Topological Properties
Globularity: 0.0113363	Sterimol/B1: 2.5298	Sterimol/B2: 2.78501	Sterimol/B3: 3.43275
Sterimol/B4: 6.81359	Sterimol/L: 17.6847

Surface and Volume Properties
Accessible surface: 529.013	Positive charged surface: 224.769	Negative charged surface: 304.245	Volume: 271.125
Hydrophobic surface: 372.984	Hydrophilic surface: 156.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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.