MMsINC Database Search


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MMsINC code: MMs01414546

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H13ClN2O6/c1-24-12-5-2-10(3-6-12)16(21)25-9-15(20)18-14-8-11(19(22)23)4-7-13(14)17/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)=110.009 kcal/mol

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

Topological Properties
Globularity: 0.0150054	Sterimol/B1: 2.76015	Sterimol/B2: 3.25994	Sterimol/B3: 3.40346
Sterimol/B4: 7.04396	Sterimol/L: 17.871

Surface and Volume Properties
Accessible surface: 599.289	Positive charged surface: 296.395	Negative charged surface: 302.894	Volume: 305
Hydrophobic surface: 429.696	Hydrophilic surface: 169.593

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.