MMsINC Database Search


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MMsINC code: MMs00728151

Type: Neutral
Formula: C₁₄H₉ClN₂O₆

SMILES:

Clc1ccc(cc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C

InChI:

InChI=1/C14H9ClN2O6/c1-8-2-3-12(15)13(4-8)23-14(18)9-5-10(16(19)20)7-11(6-9)17(21)22/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2963 kcal/mol

Physical Properties
Molecular Weight: 336.687 g/mol	logS: -6.28761	SlogP: 3.68402	Reactive groups: 0

Topological Properties
Globularity: 0.0921559	Sterimol/B1: 2.40682	Sterimol/B2: 5.24536	Sterimol/B3: 5.34
Sterimol/B4: 6.68433	Sterimol/L: 15.2399

Surface and Volume Properties
Accessible surface: 528.703	Positive charged surface: 181.147	Negative charged surface: 347.555	Volume: 266.125
Hydrophobic surface: 339.257	Hydrophilic surface: 189.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.