MMsINC Database Search


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MMsINC code: MMs01525849

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC

InChI:

InChI=1/C16H13ClN2O6/c1-24-14-7-4-11(8-13(14)17)18-15(20)9-25-16(21)10-2-5-12(6-3-10)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)=110.271 kcal/mol

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

Topological Properties
Globularity: 0.012164	Sterimol/B1: 2.54784	Sterimol/B2: 2.67854	Sterimol/B3: 3.68417
Sterimol/B4: 6.65131	Sterimol/L: 19.5869

Surface and Volume Properties
Accessible surface: 601.597	Positive charged surface: 299.966	Negative charged surface: 301.631	Volume: 302
Hydrophobic surface: 429.615	Hydrophilic surface: 171.982

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.