MMsINC Database Search


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MMsINC code: MMs01477597

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C16H13ClN2O6/c1-24-14-7-6-10(17)8-12(14)18-15(20)9-25-16(21)11-4-2-3-5-13(11)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)=111.785 kcal/mol

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

Topological Properties
Globularity: 0.0241171	Sterimol/B1: 2.56551	Sterimol/B2: 2.96479	Sterimol/B3: 3.45325
Sterimol/B4: 8.39083	Sterimol/L: 16.9185

Surface and Volume Properties
Accessible surface: 593.87	Positive charged surface: 304.657	Negative charged surface: 289.214	Volume: 302.375
Hydrophobic surface: 448.477	Hydrophilic surface: 145.393

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.