MMsINC Database Search


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MMsINC code: MMs01898898

Type: Neutral
Formula: C₁₄H₉ClN₂O₆

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C14H9ClN2O6/c15-11-3-1-7(17(22)23)5-9(11)13(19)16-12-4-2-8(18)6-10(12)14(20)21/h1-6,18H,(H,16,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3447 kcal/mol

Physical Properties
Molecular Weight: 336.687 g/mol	logS: -4.48684	SlogP: 2.9043	Reactive groups: 0

Topological Properties
Globularity: 0.0217749	Sterimol/B1: 2.83822	Sterimol/B2: 2.87344	Sterimol/B3: 5.05874
Sterimol/B4: 5.7477	Sterimol/L: 14.9885

Surface and Volume Properties
Accessible surface: 515.937	Positive charged surface: 230.071	Negative charged surface: 285.867	Volume: 263.375
Hydrophobic surface: 278.577	Hydrophilic surface: 237.36

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01898899
IBS-ZINC04822968