MMsINC Database Search


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MMsINC code: MMs01459572

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1ccc(NC(=O)COC(=O)c2ccccc2OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H13ClN2O6/c1-24-14-5-3-2-4-11(14)16(21)25-9-15(20)18-10-6-7-12(17)13(8-10)19(22)23/h2-8H,9H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.553 kcal/mol

Physical Properties
Molecular Weight: 364.741 g/mol	logS: -5.33794	SlogP: 3.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0146213	Sterimol/B1: 2.56348	Sterimol/B2: 2.74418	Sterimol/B3: 3.21491
Sterimol/B4: 7.04697	Sterimol/L: 18.4305

Surface and Volume Properties
Accessible surface: 595.323	Positive charged surface: 314.666	Negative charged surface: 280.657	Volume: 302.125
Hydrophobic surface: 438.575	Hydrophilic surface: 156.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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.