MMsINC Database Search


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MMsINC code: MMs00149042

Type: Neutral
Formula: C₁₆H₉ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C=1OC(=O)c2cc(OC(=O)C)ccc2N=1

InChI:

InChI=1/C16H9ClN2O6/c1-8(20)24-10-3-5-14-12(7-10)16(21)25-15(18-14)11-6-9(19(22)23)2-4-13(11)17/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.338 kcal/mol

Physical Properties
Molecular Weight: 360.709 g/mol	logS: -6.3932	SlogP: 3.4222	Reactive groups: 0

Topological Properties
Globularity: 0.0144741	Sterimol/B1: 2.83184	Sterimol/B2: 3.34255	Sterimol/B3: 4.13737
Sterimol/B4: 5.35924	Sterimol/L: 18.1031

Surface and Volume Properties
Accessible surface: 544.766	Positive charged surface: 234.3	Negative charged surface: 310.466	Volume: 287.75
Hydrophobic surface: 355.193	Hydrophilic surface: 189.573

Pharmacophoric Properties
Hydrogen bond donors: 0	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.